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Chemistry

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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
Acyline has been investigated for the prevention and treatment of Hypogonadism and Contraception.
1 2D Structure

Acyline

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.)


API Reference Price

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19-Dec-2021
11-Jan-2022
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