General Information of the Compound
Compound ID
CP0960720
Compound Name
(R)-4-(4-(6-chloro-5-(pyrrolidin-3-ylamino)-1H-indazol-3-yl)-1H-pyrazol-1-yl)benzonitrile
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Formula
C21H18ClN7
Molecular Weight
403.877
Canonical SMILES
N#Cc1ccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCNC5)cc34)cn2)cc1
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InChI
InChI=1S/C21H18ClN7/c22-18-8-19-17(7-20(18)26-15-5-6-24-11-15)21(28-27-19)14-10-25-29(12-14)16-3-1-13(9-23)2-4-16/h1-4,7-8,10,12,15,24,26H,5-6,11H2,(H,27,28)/t15-/m1/s1
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InChIKey
JMVBNURHAWPOMV-OAHLLOKOSA-N
Physicochemical Property
logP
3.71448
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
94.35
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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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ChEMBL ID
CHEMBL4854580
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: PT01128, Tyrosine-protein kinase receptor UFO
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 880 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 700 nM