General Information of the Compound
Compound ID
CP0436125
Compound Name
(1R,2R)-2-[[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
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Structure
Formula
C28H33N5O2
Molecular Weight
471.605
Canonical SMILES
CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NC[C@H]3CCC[C@H]3O)c2c1-c1ccccc1
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InChI
InChI=1S/C28H33N5O2/c1-33(2)15-16-35-22-13-11-20(12-14-22)26-24(19-7-4-3-5-8-19)25-27(30-18-31-28(25)32-26)29-17-21-9-6-10-23(21)34/h3-5,7-8,11-14,18,21,23,34H,6,9-10,15-17H2,1-2H3,(H2,29,30,31,32)/t21-,23-/m1/s1
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InChIKey
NZNPFJXXZSFJKB-FYYLOGMGSA-N
Physicochemical Property
logP
4.8052
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
86.3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 58603337
SID: 163435850
ChEMBL ID
CHEMBL2087882
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 = 460 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 = 40 nM
   TI
   LI
   LO
   TS