General Information of the Compound
Compound ID
CP0572438
Compound Name
N-[(4-aminophenyl)methyl]-2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-amine
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Structure
Formula
C19H15ClN4S
Molecular Weight
366.877
Canonical SMILES
Nc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1
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InChI
InChI=1S/C19H15ClN4S/c20-19-23-17(22-10-12-6-8-14(21)9-7-12)16-15(11-25-18(16)24-19)13-4-2-1-3-5-13/h1-9,11H,10,21H2,(H,22,23,24)
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InChIKey
VTQQCZZTFNFGNX-UHFFFAOYSA-N
Physicochemical Property
logP
5.206
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
63.83
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 168291724
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  2
1
EC50 = 238 nM
   TI
   LI
   LO
   TS
2
EC50 = 1430 nM
   TI
   LI
   LO
   TS