General Information of the Compound
Compound ID
CP0442414
Compound Name
N-(2',5'-dioxospiro[1,3-dihydroindene-2,4'-imidazolidine]-5-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
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Structure
Formula
C21H19N5O4
Molecular Weight
405.414
Canonical SMILES
Cn1c2ccccc2n(CC(=O)Nc2ccc3CC4(Cc3c2)NC(=O)NC4=O)c1=O
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InChI
InChI=1S/C21H19N5O4/c1-25-15-4-2-3-5-16(15)26(20(25)30)11-17(27)22-14-7-6-12-9-21(10-13(12)8-14)18(28)23-19(29)24-21/h2-8H,9-11H2,1H3,(H,22,27)(H2,23,24,28,29)
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InChIKey
XHBCDCYMANXQCP-UHFFFAOYSA-N
Physicochemical Property
logP
0.6555
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
114.23
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 9978597
SID: 14956520
ChEMBL ID
CHEMBL385322
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: PT01670, Calcitonin gene-related peptide type 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000748 NAL1A clone C4E10 Mus musculus (Mouse)  1
1
IC50 = 530 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 78 nM
   TI
   LI
   LO
   TS