General Information of the Compound
Compound ID
CP0372441
Compound Name
(R)-4-(3-(2-(3-methyl-2,5-dioxo-1',3'-dihydrospiro[imidazolidine-4,2'-indene]-5'-ylamino)-2-oxoethyl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)butanamide
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Structure
Formula
C25H26N6O5
Molecular Weight
490.52
Canonical SMILES
CN1C(=O)NC(=O)[C@]11Cc2ccc(NC(=O)Cn3c4ccccc4n(CCCC(N)=O)c3=O)cc2C1
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InChI
InChI=1S/C25H26N6O5/c1-29-23(35)28-22(34)25(29)12-15-8-9-17(11-16(15)13-25)27-21(33)14-31-19-6-3-2-5-18(19)30(24(31)36)10-4-7-20(26)32/h2-3,5-6,8-9,11H,4,7,10,12-14H2,1H3,(H2,26,32)(H,27,33)(H,28,34,35)/t25-/m1/s1
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InChIKey
MWPKUIJGIOKDBJ-RUZDIDTESA-N
Physicochemical Property
logP
0.7262
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
148.53
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 44563126
ChEMBL ID
CHEMBL508016
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 = 43 nM
   TI
   LI
   LO
   TS
2
IC50 = 76 nM
   TI
   LI
   LO
   TS
3
Ki = 13 nM
   TI
   LI
   LO
   TS