General Information of the Compound
Compound ID
CP0375827
Compound Name
6-(4-methylsulfonylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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Structure
Formula
C24H24N4O3S
Molecular Weight
448.548
Canonical SMILES
CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1
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InChI
InChI=1S/C24H24N4O3S/c1-32(29,30)19-11-9-17(10-12-19)22-20(16-6-3-2-4-7-16)21-23(26-15-27-24(21)28-22)25-14-18-8-5-13-31-18/h2-4,6-7,9-12,15,18H,5,8,13-14H2,1H3,(H2,25,26,27,28)/t18-/m0/s1
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InChIKey
CVTCSZACUVUSGL-SFHVURJKSA-N
Physicochemical Property
logP
4.2863
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
96.97
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 70684805
SID: 163437498
ChEMBL ID
CHEMBL2087651
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: PT06503, Activated CDC42 kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000421 C8 [Human colon adenocarcinoma] Homo sapiens (Human)  1
1
IC50 = 100 nM
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Protein ID: PT01754, Activated CDC42 kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
Ki = 7 nM
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