General Information of the Compound
Compound ID
CP0044001
Compound Name
N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
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Structure
Formula
C28H31N5OS2
Molecular Weight
517.724
Canonical SMILES
C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
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InChI
InChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
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InChIKey
ZJLXSIPWULUCRJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.9845
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
66.07
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: 11684994
SID: 16789162
ChEMBL ID
CHEMBL2087875
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 = 10 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 = 0.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10 nM