General Information of the Compound
Compound ID
CP0505024
Compound Name
(R)-N,N-dimethyl-2-(3-(2-(3-methyl-2,5-dioxo-1',3'-dihydrospiro[imidazolidine-4,2'-indene]-5'-ylamino)-2-oxoethyl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetamide
    Show/Hide
Structure
Formula
C25H26N6O5
Molecular Weight
490.52
Canonical SMILES
CN(C)C(=O)Cn1c2ccccc2n(CC(=O)Nc2ccc3C[C@]4(Cc3c2)N(C)C(=O)NC4=O)c1=O
    Show/Hide
InChI
InChI=1S/C25H26N6O5/c1-28(2)21(33)14-31-19-7-5-4-6-18(19)30(24(31)36)13-20(32)26-17-9-8-15-11-25(12-16(15)10-17)22(34)27-23(35)29(25)3/h4-10H,11-14H2,1-3H3,(H,26,32)(H,27,34,35)/t25-/m1/s1
    Show/Hide
InChIKey
FWBHCBINGHMOFH-RUZDIDTESA-N
Physicochemical Property
logP
0.5489
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
125.75
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44563123
ChEMBL ID
CHEMBL507339
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 = 280 nM
   TI
   LI
   LO
   TS
2
Ki = 22 nM
   TI
   LI
   LO
   TS