General Information of the Compound
Compound ID
CP0053964
Compound Name
(7S)-3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
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Synonyms
(7S)-3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
1643368-58-4
6-Fluoro-5-(R)-(3-(S)-(8-Fluoro-1-Methyl-2,4-Dioxo-1,2-Dihydroquinazolin-3(4h)-Yl)-2-Methylphenyl)-2-(S)-(2-Hydroxypropan-2-Yl)-2,3,4,9-Tetrahydro-1h-Carbazole-8-Carboxamide
73T
AKOS032954006
BDBM50194720
BMS-986142
BMS986142
CHEMBL3900554
GTPL9857
J3.563.199B
PJX9GH268R
SCHEMBL16319712
UNII-PJX9GH268R
Unii-pjx9GH268R
compound 14f [PMID: 27583770]
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Structure
Formula
C32H30F2N4O4
Molecular Weight
572.612
Canonical SMILES
Cc1c(cccc1-n1c(=O)n(C)c2c(F)cccc2c1=O)-c1c(F)cc(C(O)=N)c2[nH]c3C[C@H](CCc3c12)C(C)(C)O
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InChI
InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1
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InChIKey
ZRYMMWAJAFUANM-INIZCTEOSA-N
CAS
1643368-58-4
Physicochemical Property
logP
5.18349
Rotatable Bonds
4
Heavy Atom Count
42
Polar Areas
124.1
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
42

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 86582336
ChEMBL ID
CHEMBL3900554
DrugBank ID
DB15291
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01308, Tyrosine-protein kinase BTK
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000752 PBMC iPSC #1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM
Clinical Information about the Compound
Drug 1 ( BMS-986142 )
Drug Name BMS-986142
Company Bristol-Myers SquibbPrinceton, NJ
Indication
Rheumatoid arthritis
Phase 2
Target(s)
Tyrosine-protein kinase BTK (ATK)
 Target Info 
Inhibitor