General Information of the Compound
Compound ID
CP0431365
Compound Name
(R)-N-(3-methyl-2,5-dioxo-1',3'-dihydrospiro[imidazolidine-4,2'-indene]-5'-yl)-2-(6-methyl-2,5-dioxo-2,4,5,6-tetrahydro-1H-imidazo[1,5,4-de]quinoxalin-1-yl)acetamide
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Structure
Formula
C24H22N6O5
Molecular Weight
474.477
Canonical SMILES
CN1C(=O)NC(=O)[C@]11Cc2ccc(NC(=O)Cn3c4cccc5N(C)C(=O)Cn(c45)c3=O)cc2C1
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InChI
InChI=1S/C24H22N6O5/c1-27-16-4-3-5-17-20(16)30(12-19(27)32)23(35)29(17)11-18(31)25-15-7-6-13-9-24(10-14(13)8-15)21(33)26-22(34)28(24)2/h3-8H,9-12H2,1-2H3,(H,25,31)(H,26,33,34)/t24-/m1/s1
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InChIKey
LMYIFGVLYHCGLP-XMMPIXPASA-N
Physicochemical Property
logP
0.4371
Rotatable Bonds
3
Heavy Atom Count
35
Polar Areas
125.75
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 44563161
ChEMBL ID
CHEMBL453644
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 = 31 nM
   TI
   LI
   LO
   TS
2
IC50 = 220 nM
   TI
   LI
   LO
   TS
3
Ki = 7.1 nM
   TI
   LI
   LO
   TS