General Information of the Compound
Compound ID
CP0542118
Compound Name
(R)-2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-N-(3-methyl-2,5-dioxo-1',3'-dihydrospiro[imidazolidine-4,2'-indene]-5'-yl)acetamide
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Structure
Formula
C23H23N5O4
Molecular Weight
433.468
Canonical SMILES
CN1C(=O)NC(=O)[C@]11Cc2ccc(NC(=O)Cn3c4cc(C)cc(C)c4[nH]c3=O)cc2C1
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InChI
InChI=1S/C23H23N5O4/c1-12-6-13(2)19-17(7-12)28(22(32)25-19)11-18(29)24-16-5-4-14-9-23(10-15(14)8-16)20(30)26-21(31)27(23)3/h4-8H,9-11H2,1-3H3,(H,24,29)(H,25,32)(H,26,30,31)/t23-/m1/s1
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InChIKey
XHCAKWNVZUZGAU-HSZRJFAPSA-N
Physicochemical Property
logP
1.60414
Rotatable Bonds
3
Heavy Atom Count
32
Polar Areas
116.3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 44562895
ChEMBL ID
CHEMBL471358
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
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 23 nM
   TI
   LI
   LO
   TS
2
Ki = 5.5 nM
   TI
   LI
   LO
   TS