General Information of the Compound
Compound ID
CP0135419
Compound Name
5-benzyl-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
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Synonyms
(S)-5-Benzyl-N-(7,9-difluoro-2-oxo-2,3,4,5-tetrahydro-1hbenzo(b)azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide (7,7-dimethyl-2- oxobicyclo(2.2.1)heptan-1-yl)
(S)-5-benzyl-N-(7,9-difluoro-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-4H-1,2,4-triazole-3-carboxamide
1622849-43-7
B4D3WPS7JY
BCP31015
BDBM50502339
CHEMBL4452233
CS-0094287
EX-A3069
FC1=CC2=C(NC(=O)[C@H](CC2)NC(=O)C2=NN=C(CC3=CC=CC=C3)N2)C(F)=C1
GSK 3145095
GSK-3145095
GSK3145095
HY-111946
SCHEMBL17312826
UNII-B4D3WPS7JY
s8845
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Structure
Formula
C20H17F2N5O2
Molecular Weight
397.385
Canonical SMILES
Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC(=O)c1n[nH]c(Cc2ccccc2)n1
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InChI
InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
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InChIKey
ATQAGKAMBISZQM-HNNXBMFYSA-N
Physicochemical Property
logP
2.357
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
99.77
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 118557502
ChEMBL ID
CHEMBL4452233
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: PT00954, Receptor-interacting serine/threonine-protein kinase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 6.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.4 nM
2 IC50 = 0.5 nM
3 IC50 = 1.6 nM
4 IC50 = 19.95 nM
Protein ID: PT05510, Receptor-interacting serine/threonine-protein kinase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000309 NCTC clone 929
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 1300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GSK3145095 )
Drug Name GSK3145095
Company GlaxoSmithKline
Indication
Pancreatic cancer
Phase 1/2
Target(s)
Receptor-interacting protein 1 (RIPK1)
 Target Info 
Inhibitor