General Information of the Compound
Compound ID
CP0540569
Compound Name
5-(cyclopenten-1-yl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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Structure
Formula
C26H33N5O2
Molecular Weight
447.583
Canonical SMILES
CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1C1=CCCC1
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InChI
InChI=1S/C26H33N5O2/c1-31(2)13-15-33-20-11-9-19(10-12-20)24-22(18-6-3-4-7-18)23-25(28-17-29-26(23)30-24)27-16-21-8-5-14-32-21/h6,9-12,17,21H,3-5,7-8,13-16H2,1-2H3,(H2,27,28,29,30)/t21-/m0/s1
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InChIKey
UGWUZQMVZBEBRJ-NRFANRHFSA-N
Physicochemical Property
logP
4.7235
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
75.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 70684808
SID: 163435358
ChEMBL ID
CHEMBL2087668
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 = 240 nM
   TI
   LI
   LO
   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 = 20 nM
   TI
   LI
   LO
   TS