General Information of the Compound
Compound ID
CP0521189
Compound Name
N-[(2R)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]-2-[2-oxo-3-(1,2-thiazol-4-yl)benzimidazol-1-yl]acetamide
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Structure
Formula
C24H20N6O4S
Molecular Weight
488.529
Canonical SMILES
CN1C(=O)NC(=O)[C@]11Cc2ccc(NC(=O)Cn3c4ccccc4n(-c4cnsc4)c3=O)cc2C1
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InChI
InChI=1S/C24H20N6O4S/c1-28-22(33)27-21(32)24(28)9-14-6-7-16(8-15(14)10-24)26-20(31)12-29-18-4-2-3-5-19(18)30(23(29)34)17-11-25-35-13-17/h2-8,11,13H,9-10,12H2,1H3,(H,26,31)(H,27,32,33)/t24-/m1/s1
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InChIKey
OHTRBNZFHDDORN-XMMPIXPASA-N
Physicochemical Property
logP
1.9064
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
118.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
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: 44420241
ChEMBL ID
CHEMBL374064
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
CL000748 NAL1A clone C4E10 Mus musculus (Mouse)  1
1
IC50 = 39 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 6.8 nM
   TI
   LI
   LO
   TS