General Information of the Compound
Compound ID
CP0372572
Compound Name
(R)-N-(3-methyl-2,5-dioxo-1',3'-dihydrospiro[imidazolidine-4,2'-indene]-5'-yl)-2-(3,4,6-trimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetamide
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Structure
Formula
C24H25N5O4
Molecular Weight
447.495
Canonical SMILES
CN1C(=O)NC(=O)[C@]11Cc2ccc(NC(=O)Cn3c4cc(C)cc(C)c4n(C)c3=O)cc2C1
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InChI
InChI=1S/C24H25N5O4/c1-13-7-14(2)20-18(8-13)29(23(33)27(20)3)12-19(30)25-17-6-5-15-10-24(11-16(15)9-17)21(31)26-22(32)28(24)4/h5-9H,10-12H2,1-4H3,(H,25,30)(H,26,31,32)/t24-/m1/s1
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InChIKey
VOVVNUWMTFITFY-XMMPIXPASA-N
Physicochemical Property
logP
1.61454
Rotatable Bonds
3
Heavy Atom Count
33
Polar Areas
105.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 44563028
ChEMBL ID
CHEMBL530116
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)  4
1
IC50 = 10 nM
   TI
   LI
   LO
   TS
2
IC50 = 370 nM
   TI
   LI
   LO
   TS
3
IC50 = 1200 nM
   TI
   LI
   LO
   TS
4
Ki = 2.7 nM
   TI
   LI
   LO
   TS