General Information of the Compound
Compound ID
CP0488005
Compound Name
3-[[4-[3-methyl-1-[5-[4-(4-methylpiperazin-1-yl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
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Structure
Formula
C33H39N5O3
Molecular Weight
553.707
Canonical SMILES
CC(C)CC(c1ccc(cc1)C(=O)NCCC(O)=O)n1ncc2cc(ccc12)-c1ccc(cc1)N1CCN(C)CC1
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InChI
InChI=1S/C33H39N5O3/c1-23(2)20-31(25-4-6-26(7-5-25)33(41)34-15-14-32(39)40)38-30-13-10-27(21-28(30)22-35-38)24-8-11-29(12-9-24)37-18-16-36(3)17-19-37/h4-13,21-23,31H,14-20H2,1-3H3,(H,34,41)(H,39,40)
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InChIKey
CXBZJHBWNIPARM-UHFFFAOYSA-N
Physicochemical Property
logP
5.2951
Rotatable Bonds
10
Heavy Atom Count
41
Polar Areas
90.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
41

"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: 155515237
ChEMBL ID
CHEMBL4441433
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: PT01473, Glucagon receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1250 nM
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   LI
   LO
   TS