General Information of the Compound
Compound ID
CP0507342
Compound Name
N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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Structure
Formula
C28H32N6O2
Molecular Weight
484.604
Canonical SMILES
C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1cccnc1
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InChI
InChI=1S/C28H32N6O2/c1-2-13-34(12-1)14-16-36-22-9-7-20(8-10-22)26-24(21-5-3-11-29-17-21)25-27(31-19-32-28(25)33-26)30-18-23-6-4-15-35-23/h3,5,7-11,17,19,23H,1-2,4,6,12-16,18H2,(H2,30,31,32,33)/t23-/m0/s1
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InChIKey
QLCIIESATDMYLX-QHCPKHFHSA-N
Physicochemical Property
logP
4.7524
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
88.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 70686968
SID: 163435532
ChEMBL ID
CHEMBL2087670
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 = 390 nM
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   LI
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   TS
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 = 40 nM
   TI
   LI
   LO
   TS