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    Substance P

    ACTIVE PHARMA INGREDIENTS

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    $ API Ref.Price (USD/KG) : 304Xls

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    2D Structure
    Also known as: 33507-63-0, Arg-pro-lys-pro-gln-gln-phe-phe-gly-leu-met-nh2, 12769-48-1, Chembl235363, 11035-08-8, Neurokinin p
    Molecular Formula
    C63H98N18O13S
    Molecular Weight
    1347.6  g/mol
    InChI Key
    ADNPLDHMAVUMIW-CUZNLEPHSA-N
    An eleven-amino acid neurotransmitter that appears in both the central and peripheral nervous systems. It is involved in transmission of PAIN, causes rapid contractions of the gastrointestinal smooth muscle, and modulates inflammatory and immune responses.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
    2.1.2 InChI
    InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
    2.1.3 InChI Key
    ADNPLDHMAVUMIW-CUZNLEPHSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N
    2.1.5 Isomeric SMILES
    CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Euler Gaddum Substance P

    2. Euler-gaddum Substance P

    3. Hypothalamic Substance P

    4. Sp(1-11)

    5. Substance P, Euler-gaddum

    6. Substance P, Hypothalamic

    2.2.2 Depositor-Supplied Synonyms

    1. 33507-63-0

    2. Arg-pro-lys-pro-gln-gln-phe-phe-gly-leu-met-nh2

    3. 12769-48-1

    4. Chembl235363

    5. 11035-08-8

    6. Neurokinin P

    7. Arg-pro-lys-pro-gln-gln-phe-phe-gly-leu-met-nh2 3acoh 5h2o

    8. H-arg-pro-lys-pro-gln-gln-phe-phe-gly-leu-met-nh2

    9. Ccris 7229

    10. Einecs 251-545-8

    11. Unii-675vgv5j1d

    12. Crofelemer

    13. P Substance

    14. Substance-p

    15. Substanz-p

    16. Neurokinin-1

    17. Substance P Tfa

    18. Neurokinin P Tfa

    19. Neuropeptide Sp-1

    20. Sh-oligopeptide-73

    21. Substance P Analogue

    22. [3h]-substance P

    23. [125i]-substance P

    24. Neurokinin Pneurokinin P

    25. Substance P Acetate Salt

    26. Substance P (1-11)

    27. Tachykinin Substance P (sp)

    28. 675vgv5j1d

    29. Gtpl2098

    30. Gtpl3805

    31. Gtpl3835

    32. Schembl1116347

    33. [3h]sp (human, Mouse, Rat)

    34. Schembl20844802

    35. Chebi:80308

    36. [3h]-sp

    37. Argprolysproglnglnphepheglyleumet

    38. [125i]sp (human, Mouse, Rat)

    39. [125i]-sp

    40. Bdbm50001450

    41. Mfcd00076780

    42. Akos024456424

    43. Ncgc00167123-01

    44. As-77493

    45. Q411041

    46. Arg-pro-lys-pro-gln-gln-phe-phe-gly-leu-met Nh2

    47. Arg-pro-lys-pro-gln-gln-phe-phe-gly-leu-met-amine

    48. (sp)arg-pro-lys-pro-gln-gln-phe-phe-gly-leu-met-nh2

    49. H-arg-pro-lys-pro-gln-gln-phe-d-phe-gly-leu-met-nh2

    50. Arg-pro-lys-pro-gln-gln-phe-phe-gly-leu-met-nh2(substance P)

    51. Arg-pro-lys-pro-gln-gln-phe-phe-gly-leu-met-nh2.(substance P)

    52. H-arg-pro-lys-pro-gln-gln-phe-phe-gly-leu-met-nh2(substance P)

    53. Substance P (arg-pro-lys-pro-gln-gln-phe-phe-gly-leu-metnh2)

    54. 148470-19-3

    2.3 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 1347.6 g/mol
    Molecular Formula C63H98N18O13S
    XLogP3-2.3
    Hydrogen Bond Donor Count15
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count42
    Exact Mass1346.72814643 g/mol
    Monoisotopic Mass1346.72814643 g/mol
    Topological Polar Surface Area544 Ų
    Heavy Atom Count95
    Formal Charge0
    Complexity2620
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    For the symptomatic treatment of non-infectious diarrhea in adult patients with HIV/AIDS who are taking antiretroviral therapy.

    FDA Label

    5 Pharmacology and Biochemistry
    5.1 Pharmacology

    Crofelemer is an inhibitor of secretory diarrhea via inhibition of the CFTR chloride transporter. Crofelemer is not an antimicrobial, and therefore does not drive the emergence of resistance; it does not inhibit motility, and therefore does not cause constipation or rebound diarrhea; and it is not systemically absorbed, reducing the potential for adverse drug interactions and toxicity.

    5.2 MeSH Pharmacological Classification

    Neurotransmitter Agents

    Substances used for their pharmacological actions on any aspect of neurotransmitter systems. Neurotransmitter agents include agonists, antagonists, degradation inhibitors, uptake inhibitors, depleters, precursors, and modulators of receptor function. (See all compounds classified as Neurotransmitter Agents.)

    5.3 FDA Pharmacological Classification
    5.3.1 Pharmacological Classes
    Antidiarrheal [EPC]
    5.4 ATC Code

    A - Alimentary tract and metabolism

    A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents

    A07X - Other antidiarrheals

    A07XA - Other antidiarrheals

    A07XA06 - Crofelemer

    5.5 Absorption, Distribution and Excretion

    Absorption

    The absorption of crofelemer is minimal and crofelemer concentrations in plasma are below the level of quantitation (50 ng/mL).

    Route of Elimination

    Since crofelemer is not significantly absorbed, the route of elimination has not been identified.

    Volume of Distribution

    Since crofelemer is not significantly absorbed, volume of distribution was not quantified.

    Clearance

    Since crofelemer is not significantly absorbed, clearance was not determined.

    5.6 Metabolism/Metabolites

    Since crofelemer is not significantly absorbed, no metabolites have been identified.

    5.7 Biological Half-Life

    Since crofelemer is not significantly absorbed, the half life was not determined.

    5.8 Mechanism of Action

    Crofelemer is an inhibitor of the cystic fibrosis transmembrane regulator chloride channel (CFTR), as evidenced by its activity on cell cultures, single cell patch clamps, single CFTR channels, and elaboration of mouse intestinal fluid secretion. Crofelemer also inhibits calcium activated chloride channels (CaCC), which in combination with CFTR, are expressed on the luminal side of intestinal cells. Crofelemer inhibition of both of these channels prevents water loss from diarrhea by inhibiting chloride secretion.