General Information of the Compound
Compound ID
CP0387520
Compound Name
(R)-2-(2,5-dioxo-2,4,5,6-tetrahydro-1H-imidazo[1,5,4-de]quinoxalin-1-yl)-N-(3-methyl-2,5-dioxo-1',3'-dihydrospiro[imidazolidine-4,2'-indene]-5'-yl)acetamide
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Structure
Formula
C23H20N6O5
Molecular Weight
460.45
Canonical SMILES
CN1C(=O)NC(=O)[C@]11Cc2ccc(NC(=O)Cn3c4cccc5NC(=O)Cn(c45)c3=O)cc2C1
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InChI
InChI=1S/C23H20N6O5/c1-27-21(33)26-20(32)23(27)8-12-5-6-14(7-13(12)9-23)24-17(30)10-28-16-4-2-3-15-19(16)29(22(28)34)11-18(31)25-15/h2-7H,8-11H2,1H3,(H,24,30)(H,25,31)(H,26,32,33)/t23-/m1/s1
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InChIKey
ZAMUDFHSMUEORA-HSZRJFAPSA-N
Physicochemical Property
logP
0.4128
Rotatable Bonds
3
Heavy Atom Count
34
Polar Areas
134.54
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).

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PubChem ID
CID: 25227362
SID: 57578008
ChEMBL ID
CHEMBL453643
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 = 2.4 nM
   TI
   LI
   LO
   TS
2
IC50 = 5.4 nM
   TI
   LI
   LO
   TS
3
Ki = 0.51 nM
   TI
   LI
   LO
   TS