General Information of the Compound
Compound ID
CP0459844
Compound Name
4-(2,3-dichlorophenyl)-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide
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Structure
Formula
C32H41Cl2N7O2
Molecular Weight
626.633
Canonical SMILES
Cc1cc(C[C@@H](NC(=O)N2CCN(CC2)c2cccc(Cl)c2Cl)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
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InChI
InChI=1S/C32H41Cl2N7O2/c1-22-18-23(19-24-21-35-37-30(22)24)20-27(31(42)40-12-8-25(9-13-40)38-10-3-2-4-11-38)36-32(43)41-16-14-39(15-17-41)28-7-5-6-26(33)29(28)34/h5-7,18-19,21,25,27H,2-4,8-17,20H2,1H3,(H,35,37)(H,36,43)/t27-/m1/s1
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InChIKey
VXGARKPAVLJQQY-HHHXNRCGSA-N
Physicochemical Property
logP
5.09792
Rotatable Bonds
6
Heavy Atom Count
43
Polar Areas
87.81
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
43

"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: 127027814
ChEMBL ID
CHEMBL3769530
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: PT04285, Calcitonin gene-related peptide 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC Homo sapiens (Human)  1
1
IC50 = 350 nM
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