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ACTIVE PHARMA INGREDIENTS

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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 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 Formula	C₈₀H₁₀₂ClN₁₅O₁₄
Molecular Weight	1533.2 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	40
Exact Mass	1531.7419207 g/mol
Monoisotopic Mass	1531.7419207 g/mol
Topological Polar Surface Area	429 Å²
Heavy Atom Count	110
Formal Charge	0
Complexity	3050
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 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.)

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