General Information of the Compound
Compound ID
CP0505027
Compound Name
(R)-2-(3-(2-amino-2-oxoethyl)-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
    Show/Hide
Structure
Formula
C23H22N6O5
Molecular Weight
462.466
Canonical SMILES
CN1C(=O)NC(=O)[C@]11Cc2ccc(NC(=O)Cn3c4ccccc4n(CC(N)=O)c3=O)cc2C1
    Show/Hide
InChI
InChI=1S/C23H22N6O5/c1-27-21(33)26-20(32)23(27)9-13-6-7-15(8-14(13)10-23)25-19(31)12-29-17-5-3-2-4-16(17)28(22(29)34)11-18(24)30/h2-8H,9-12H2,1H3,(H2,24,30)(H,25,31)(H,26,32,33)/t23-/m1/s1
    Show/Hide
InChIKey
LWPGIBBVQYJCSQ-HSZRJFAPSA-N
Physicochemical Property
logP
-0.054
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
148.53
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
34

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44563091
ChEMBL ID
CHEMBL521076
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)  3
1
IC50 = 130 nM
   TI
   LI
   LO
   TS
2
IC50 = 150 nM
   TI
   LI
   LO
   TS
3
Ki = 37 nM
   TI
   LI
   LO
   TS