NAV

BMS-955176

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

Identification

Generic Name
BMS-955176
DrugBank Accession Number
DB15193
Background

BMS-955176 is under investigation in clinical trial NCT02415595 (Dose-finding Study of BMS-955176 to Treat HIV-1 Infected Treatment-naive Adults).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 691.03
Monoisotopic: 690.443029658
Chemical Formula
C42H62N2O4S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
4CA9IAU7RJ
CAS number
1392312-45-6
InChI Key
XDMUFNNPLXHNKA-ZTESCHFWSA-N
InChI
InChI=1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1
IUPAC Name
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-{[2-(1,1-dioxo-1lambda6-thiomorpholin-4-yl)ethyl]amino}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,11H,11aH,11bH,12H,13H,13aH,13bH-cyclopenta[a]chrysen-9-yl]benzoic acid
SMILES
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC=C(C=C6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1

References

General References
Not Available
ChemSpider
58922159
ChEMBL
CHEMBL3827379
ZINC
ZINC000653825436
Wikipedia
BMS-955176

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections1
2TerminatedTreatmentHuman Immunodeficiency Virus (HIV) Infections2
1CompletedBasic ScienceHuman Immunodeficiency Virus (HIV) Infections1
1CompletedOtherHuman Immunodeficiency Virus (HIV) Infections5

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 Solubility8.57e-05 mg/mLALOGPS
logP6.82ALOGPS
logP4.49Chemaxon
logS-6.9ALOGPS
pKa (Strongest Acidic)4.1Chemaxon
pKa (Strongest Basic)10.72Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area86.71 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity199.33 m3·mol-1Chemaxon
Polarizability81.48 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability1Chemaxon
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/MSsplash10-006x-0001029000-61c45cbdc42f3d5803c7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000009000-18ab782598685219d329
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00du-0222709000-237f4e695c0f292e9ef6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0200029000-682f0f93e72f74e230f8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03k9-1200179000-6617a03d48371757bb29
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0933-1931025000-cd4255f06f6e77c95df6
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:58 / Updated at June 12, 2020 16:53