General Information of the Compound
Compound ID
CP0468992
Compound Name
1-[(1-methylpyrazol-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-N-[1-(trifluoromethyl)cyclopropyl]quinazoline-6-sulfonamide
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Structure
Formula
C22H22F3N7O4S
Molecular Weight
537.524
Canonical SMILES
Cn1ccc(Cn2c3ccc(cc3c(=O)n(Cc3cnn(C)c3)c2=O)S(=O)(=O)NC2(CC2)C(F)(F)F)n1
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InChI
InChI=1S/C22H22F3N7O4S/c1-29-8-5-15(27-29)13-31-18-4-3-16(37(35,36)28-21(6-7-21)22(23,24)25)9-17(18)19(33)32(20(31)34)12-14-10-26-30(2)11-14/h3-5,8-11,28H,6-7,12-13H2,1-2H3
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InChIKey
PHMBUKPLTWFJTD-UHFFFAOYSA-N
Physicochemical Property
logP
1.1
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
125.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
10
Complexity
37

"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: 155521896
ChEMBL ID
CHEMBL4451386
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
IC50 = 4100 nM
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