Acyline

Identification

Generic Name

Acyline

DrugBank Accession Number

DB11906

Background

Acyline has been investigated for the prevention and treatment of Hypogonadism and Contraception.

Type

Small Molecule

Groups

Investigational

Structure

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MOLSDFPDBSMILESInChI

Similar Structures

Structure for Acyline (DB11906)

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Weight

Average: 1533.24
Monoisotopic: 1531.7419207

Chemical Formula

C₈₀H₁₀₂ClN₁₅O₁₄

Synonyms

Not Available

External IDs

• MER-104

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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects

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Toxicity

Not Available

Pathways

Not Available

Pharmacogenomic Effects/ADRs

Not Available

Interactions

Drug Interactions

This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.

Not Available

Food Interactions

Not Available

Categories

Drug Categories

• Amino Acids, Peptides, and Proteins
• Gonadotropin-Releasing Hormone, antagonists & inhibitors
• Hormone Antagonists
• Hormones, Hormone Substitutes, and Hormone Antagonists
• Peptides

Chemical TaxonomyProvided by Classyfire

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Peptides / Phenylalanine and derivatives / Leucine and derivatives / N-acyl-alpha amino acids and derivatives / Proline and derivatives / Alpha amino acid amides / Serine and derivatives / Alanine and derivatives / Amphetamines and derivatives / Naphthalenes / Acetanilides / N-acetylarylamines / N-acylpyrrolidines / Pyrrolidinecarboxamides / Chlorobenzenes / Pyridines and derivatives / N-acyl amines / Aryl chlorides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Acetamides / Secondary carboxylic acid amides / Primary carboxylic acid amides / Azacyclic compounds / Dialkylamines / Carbonyl compounds / Hydrocarbon derivatives / Organic oxides / Organochlorides / Primary alcohols

show 20 more

Substituents

Acetamide / Acetanilide / Alanine or derivatives / Alcohol / Alpha peptide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Amphetamine or derivatives / Anilide / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Chlorobenzene / Fatty acyl / Fatty amide / Halobenzene / Heteroaromatic compound / Hydrocarbon derivative / Leucine or derivatives / Monocyclic benzene moiety / N-acetylarylamine / N-acyl-alpha amino acid or derivatives / N-acyl-amine / N-acylpyrrolidine / N-arylamide / N-substituted-alpha-amino acid / Naphthalene / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organochloride / Organohalogen compound / Organoheterocyclic compound / Organonitrogen compound / Organooxygen compound / Phenylalanine or derivatives / Polypeptide / Primary alcohol / Primary carboxylic acid amide / Proline or derivatives / Pyridine / Pyrrolidine / Pyrrolidine carboxylic acid or derivatives / Pyrrolidine-2-carboxamide / Secondary aliphatic amine / Secondary amine / Secondary carboxylic acid amide / Serine or derivatives / Tertiary carboxylic acid amide

show 46 more

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Affected organisms

Not Available

Chemical Identifiers

UNII

S3439D3B35

CAS number

170157-13-8

InChI Key

ZWNUQDJANZGVFO-YHSALVGYSA-N

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

IUPAC Name

(2S)-N-[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]-3-(4-acetamidophenyl)propanamido]-3-(4-acetamidophenyl)propanamido]-4-methylpentanamide

SMILES

CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(C)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(C)=O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O

References

General References

Not Available

External Links

PubChem Compound

16137348

PubChem Substance

347828239

ChemSpider

17293858

BindingDB

50102456

ChEMBL

CHEMBL262747

Clinical Trials

Clinical Trials

Phase	Status	Purpose	Conditions	Count
2	Completed	Prevention	Healthy Volunteers (HV)	1
2	Withdrawn	Treatment	Pituitary gonadotropin hypofunction	1
2, 3	Completed	Treatment	Healthy Volunteers (HV)	1
1	Completed	Health Services Research	Healthy Volunteers (HV)	1
1	Completed	Treatment	Contraception	1

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage Forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

Not Available

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00321 mg/mL	ALOGPS
logP	3.34	ALOGPS
logP	1.94	Chemaxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	10.61	Chemaxon
pKa (Strongest Basic)	11.36	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	16	Chemaxon
Hydrogen Donor Count	14	Chemaxon
Polar Surface Area	428.65 Å2	Chemaxon
Rotatable Bond Count	40	Chemaxon
Refractivity	413.52 m3·mol-1	Chemaxon
Polarizability	161.67 Å3	Chemaxon
Number of Rings	7	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p6-1310891024-0700307653f23b25009a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ei-0021494001-c27f389c4f2245d0d775
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01pc-1121972010-e594c8a7ceb547979f0a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03g3-1002981010-18ad66e1186e060fff5c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-9600131000-640e7fa7f1f91eb62e2c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-2402592001-f9c00e2e6ef168218d71

Chromatographic Properties

Collision Cross Sections (CCS)

Not Available

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Drug created at October 20, 2016 20:59 / Updated at June 12, 2020 16:53