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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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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

Substance P

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 Formula	C₆₃H₉₈N₁₈O₁₃S
Molecular Weight	1347.6 g/mol
XLogP3	-2.3
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	42
Exact Mass	1346.72814643 g/mol
Monoisotopic Mass	1346.72814643 g/mol
Topological Polar Surface Area	544 Å²
Heavy Atom Count	95
Formal Charge	0
Complexity	2620
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.

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