BMS-955176

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Synonyms
Status
Molecule Category Free-form
UNII 4CA9IAU7RJ

Structure

InChI Key XDMUFNNPLXHNKA-ZTESCHFWSA-N
Smiles C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H62N2O4S
Molecular Weight 691.03
AlogP 8.11
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 86.71
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 49.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - 4.3-98 - -
Structural protein
- - 3.2 - -
Surface antigen
- - 3.2 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
1.8-148 - 3.2-98 - -

Cross References

Resources Reference
ChEMBL CHEMBL3827379
DrugBank DB15193
FDA SRS 4CA9IAU7RJ
PubChem 60152109
SureChEMBL SCHEMBL12697862
ZINC ZINC000653825436
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