General Information of the Compound
Compound ID
CP0201463
Compound Name
1-[1-(tert-butylcarbamoyl)piperidin-4-yl]-N-[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)phenyl]indazole-3-carboxamide
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Structure
Formula
C32H34N8O3
Molecular Weight
578.677
Canonical SMILES
CC(C)(C)NC(=O)N1CCC(CC1)n1nc(C(=O)Nc2ccc(NC(=O)c3cnn4ccccc34)cc2)c2ccccc12
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InChI
InChI=1S/C32H34N8O3/c1-32(2,3)36-31(43)38-18-15-23(16-19-38)40-27-10-5-4-8-24(27)28(37-40)30(42)35-22-13-11-21(12-14-22)34-29(41)25-20-33-39-17-7-6-9-26(25)39/h4-14,17,20,23H,15-16,18-19H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)
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InChIKey
QCSSRHWUDKXXMD-UHFFFAOYSA-N
Physicochemical Property
logP
5.3336
Rotatable Bonds
5
Heavy Atom Count
43
Polar Areas
125.66
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
43

"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: 155539793
ChEMBL ID
CHEMBL4483095
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: PT00846, Tyrosine-protein kinase ZAP-70
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
EC50 = 1400 nM
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