General Information of the Compound
Compound ID
CP0768921
Compound Name
2-(4-(4-(mesitylsulfonyl)piperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl)pyrrolo[1,2-f][1,2,4]triazin-4(3H)-one
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Structure
Formula
C24H27N7O4S
Molecular Weight
509.592
Canonical SMILES
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)c(C)c1
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InChI
InChI=1S/C24H27N7O4S/c1-15-12-16(2)21(17(3)13-15)36(34,35)29-10-8-28(9-11-29)23(33)19-14-25-31(18(19)4)24-26-22(32)20-6-5-7-30(20)27-24/h5-7,12-14H,8-11H2,1-4H3,(H,26,27,32)
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InChIKey
NJBAUHJUIUPZKU-UHFFFAOYSA-N
Physicochemical Property
logP
1.58868
Rotatable Bonds
4
Heavy Atom Count
36
Polar Areas
125.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 137128012
ChEMBL ID
CHEMBL4582211
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: PT03734, Sepiapterin reductase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000752 PBMC iPSC #1 Homo sapiens (Human)  1
1
IC50 = 94 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM