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    Acyline

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 458Xls

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    2D Structure
    Also known as: Chembl262747, Mer-104, S3439d3b35, D-alaninamide, n-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-4-(acetylamino)-l-phenylalanyl-4-(acetylamino)-d-phenylalanyl-l-leucyl-n6-(1-methylethyl)-l-lysyl-l-prolyl-, Unii-s3439d3b35, Bdbm50102456
    Molecular Formula
    C80H102ClN15O14
    Molecular Weight
    1533.2  g/mol
    InChI Key
    ZWNUQDJANZGVFO-YHSALVGYSA-N
    FDA UNII
    S3439D3B35
    Acyline has been investigated for the prevention and treatment of Hypogonadism and Contraception.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C80H102ClN15O14/c1-46(2)37-63(72(102)89-62(18-11-12-35-84-47(3)4)80(110)96-36-14-19-70(96)79(109)85-48(5)71(82)101)90-74(104)66(40-53-23-30-60(31-24-53)86-49(6)98)92-76(106)67(41-54-25-32-61(33-26-54)87-50(7)99)94-78(108)69(45-97)95-77(107)68(43-56-15-13-34-83-44-56)93-75(105)65(39-52-21-28-59(81)29-22-52)91-73(103)64(88-51(8)100)42-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,44,46-48,62-70,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,98)(H,87,99)(H,88,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)/t48-,62+,63+,64-,65-,66-,67+,68-,69+,70+/m1/s1
    2.1.3 InChI Key
    ZWNUQDJANZGVFO-YHSALVGYSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)NC(=O)C)NC(=O)C(CC3=CC=C(C=C3)NC(=O)C)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C
    2.1.5 Isomeric SMILES
    C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(C=C2)NC(=O)C)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    S3439D3B35
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Chembl262747

    2. Mer-104

    3. S3439d3b35

    4. D-alaninamide, N-acetyl-3-(2-naphthalenyl)-d-alanyl-4-chloro-d-phenylalanyl-3-(3-pyridinyl)-d-alanyl-l-seryl-4-(acetylamino)-l-phenylalanyl-4-(acetylamino)-d-phenylalanyl-l-leucyl-n6-(1-methylethyl)-l-lysyl-l-prolyl-

    5. Unii-s3439d3b35

    6. Bdbm50102456

    7. Db11906

    8. Hy-16027

    9. Cs-0006118

    10. Q27288520

    11. Ac-d-nal-[d-(pcl)phe]-d-pal-ser-[aph(ac)]-d-[aph(ac)]-leu-ilys-pro-dala-nh2

    2.4 Create Date
    2007-07-04
    3 Chemical and Physical Properties
    Molecular Weight 1533.2 g/mol
    Molecular Formula C80H102ClN15O14
    XLogP35.4
    Hydrogen Bond Donor Count14
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count40
    Exact Mass1531.7419207 g/mol
    Monoisotopic Mass1531.7419207 g/mol
    Topological Polar Surface Area429 Ų
    Heavy Atom Count110
    Formal Charge0
    Complexity3050
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Hormone Antagonists

    Chemical substances which inhibit the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. (See all compounds classified as Hormone Antagonists.)