General Information of the Compound
Compound ID
CP0082730
Compound Name
3-Methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
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Structure
Formula
C13H15N3O4S
Molecular Weight
309.347
Canonical SMILES
Cn1c(=O)[nH]c2ccc(cc2c1=O)S(=O)(=O)NC1(C)CC1
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InChI
InChI=1S/C13H15N3O4S/c1-13(5-6-13)15-21(19,20)8-3-4-10-9(7-8)11(17)16(2)12(18)14-10/h3-4,7,15H,5-6H2,1-2H3,(H,14,18)
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InChIKey
YASXIBKHWUEKGC-UHFFFAOYSA-N
Physicochemical Property
logP
0.0576
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
101.03
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 121398649
ChEMBL ID
CHEMBL4292394
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: PT03940, Poly(ADP-ribose) glycohydrolase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 8100 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 4000 nM