General Information of the Compound
Compound ID
CP0471936
Compound Name
(R)-2-(4,6-dimethyl-2-oxo-3-(pyridin-2-yl)-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
C28H26N6O4
Molecular Weight
510.554
Canonical SMILES
CN1C(=O)NC(=O)[C@]11Cc2ccc(NC(=O)Cn3c4cc(C)cc(C)c4n(-c4ccccn4)c3=O)cc2C1
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InChI
InChI=1S/C28H26N6O4/c1-16-10-17(2)24-21(11-16)33(27(38)34(24)22-6-4-5-9-29-22)15-23(35)30-20-8-7-18-13-28(14-19(18)12-20)25(36)31-26(37)32(28)3/h4-12H,13-15H2,1-3H3,(H,30,35)(H,31,36,37)/t28-/m1/s1
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InChIKey
LWULCMAYHDVXCU-MUUNZHRXSA-N
Physicochemical Property
logP
2.46174
Rotatable Bonds
4
Heavy Atom Count
38
Polar Areas
118.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 44563090
ChEMBL ID
CHEMBL488083
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 = 26 nM
   TI
   LI
   LO
   TS
2
IC50 = 426 nM
   TI
   LI
   LO
   TS
3
Ki = 4.3 nM
   TI
   LI
   LO
   TS