General Information of the Compound
Compound ID
CP0871805
Compound Name
rac-N-(2-chloro-6-methylphenyl)-1,3-dioxo-2-((1S,2R)-2-phenylcyclopropyl)hexahydroimidazo[1,5-a]pyrazine-7(1H)-carboxamide
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Structure
Formula
C23H23ClN4O3
Molecular Weight
438.915
Canonical SMILES
Cc1cccc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
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InChI
InChI=1S/C23H23ClN4O3/c1-14-6-5-9-17(24)20(14)25-22(30)26-10-11-27-19(13-26)21(29)28(23(27)31)18-12-16(18)15-7-3-2-4-8-15/h2-9,16,18-19H,10-13H2,1H3,(H,25,30)/t16-,18+,19?/m1/s1
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InChIKey
WPQHBQYECSLBSP-FAZYOCGDSA-N
Physicochemical Property
logP
3.68482
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
72.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 56680082
ChEMBL ID
CHEMBL1808451
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: PT04361, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000426 Shh Light II Mus musculus (Mouse)  1
1
IC50 = 530 nM
   TI
   LI
   LO
   TS
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 770 nM
   TI
   LI
   LO
   TS