General Information of the Compound
Compound ID
CP0397192
Compound Name
5,6-dimethyl-2-methylsulfanylthieno[2,3-d]pyrimidin-4-amine
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Structure
Formula
C9H11N3S2
Molecular Weight
225.342
Canonical SMILES
CSc1nc(N)c2c(C)c(C)sc2n1
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InChI
InChI=1S/C9H11N3S2/c1-4-5(2)14-8-6(4)7(10)11-9(12-8)13-3/h1-3H3,(H2,10,11,12)
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InChIKey
OWZCHEFDQNYUOA-UHFFFAOYSA-N
Physicochemical Property
logP
2.61224
Rotatable Bonds
1
Heavy Atom Count
14
Polar Areas
51.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
14

"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: 1212338
SID: 57574911
ChEMBL ID
CHEMBL573373
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000072 A2780 Homo sapiens (Human)  1
1
EC50 = 1310 nM
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