General Information of the Compound
Compound ID
CP0019308
Compound Name
4-amino-6-[[(1S)-1-[6-[3-[[3-[(4-chlorophenyl)methyl-methylamino]propyl-methylamino]methyl]phenyl]-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
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Structure
Formula
C34H37ClN8OS
Molecular Weight
641.245
Canonical SMILES
C[C@H](Nc1ncnc(N)c1C#N)c1cc2scc(C)n2c(=O)c1-c1cccc(CN(C)CCCN(C)Cc2ccc(Cl)cc2)c1
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InChI
InChI=1S/C34H37ClN8OS/c1-22-20-45-30-16-28(23(2)40-33-29(17-36)32(37)38-21-39-33)31(34(44)43(22)30)26-8-5-7-25(15-26)19-42(4)14-6-13-41(3)18-24-9-11-27(35)12-10-24/h5,7-12,15-16,20-21,23H,6,13-14,18-19H2,1-4H3,(H3,37,38,39,40)/t23-/m0/s1
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InChIKey
BDMPOJQCLLWBKA-QHCPKHFHSA-N
Physicochemical Property
logP
6.3607
Rotatable Bonds
12
Heavy Atom Count
45
Polar Areas
115.58
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
45

"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: 137657572
ChEMBL ID
CHEMBL4102634
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: PT00999, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000182 JeKo-1 Homo sapiens (Human)  1
1
IC50 = 3.162 nM
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