Acyline

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Acyline
Accession Number
DB11906
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
MER-104
Categories
UNII
S3439D3B35
CAS number
170157-13-8
Weight
Average: 1533.24
Monoisotopic: 1531.7419207
Chemical Formula
C80H102ClN15O14
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
16137348
PubChem Substance
347828239
ChemSpider
17293858
BindingDB
50102456
ChEMBL
CHEMBL262747

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedHealth Services ResearchHealthy Volunteers1
1CompletedTreatmentContraception1
1CompletedTreatmentContraception / Hypogonadism2
1, 2CompletedPreventionContraception2
1, 2CompletedTreatmentAndrogen Deficiency / BMI >30 kg/m2 / Insulin Resistance / Metabolic Diseases / Type 2 Diabetes Mellitus1
1, 2CompletedTreatmentHealthy Males2
1, 2CompletedTreatmentHealthy Volunteers1
2CompletedPreventionHealthy Volunteers1
2Not Yet RecruitingTreatmentPituitary gonadotropin hypofunction1
2, 3CompletedTreatmentHealthy Volunteers1
Not AvailableCompletedNot AvailableHypogonadism1
Not AvailableRecruitingOtherHypogonadism1

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
PropertyValueSource
Water Solubility0.00321 mg/mLALOGPS
logP3.34ALOGPS
logP1.94ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)10.61ChemAxon
pKa (Strongest Basic)11.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area428.65 Å2ChemAxon
Rotatable Bond Count40ChemAxon
Refractivity413.52 m3·mol-1ChemAxon
Polarizability161.67 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
show 20 more
Substituents
Polypeptide / Alpha peptide / Phenylalanine or derivatives / Leucine or derivatives / Proline or derivatives / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Serine or derivatives / Alanine or derivatives / N-substituted-alpha-amino acid
show 46 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:59 / Updated on June 04, 2019 07:28