General Information of the Compound
Compound ID
CP0467813
Compound Name
3-[(2,3-dichlorophenyl)methyl]-1-methyl-1-[1-[5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]urea
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Structure
Formula
C28H31Cl2N5O
Molecular Weight
524.496
Canonical SMILES
CN(C1CCN(CC1)C1CCc2cc(ccc12)-c1cc(C)ncn1)C(=O)NCc1cccc(Cl)c1Cl
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InChI
InChI=1S/C28H31Cl2N5O/c1-18-14-25(33-17-32-18)20-6-8-23-19(15-20)7-9-26(23)35-12-10-22(11-13-35)34(2)28(36)31-16-21-4-3-5-24(29)27(21)30/h3-6,8,14-15,17,22,26H,7,9-13,16H2,1-2H3,(H,31,36)
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InChIKey
KHZALZGYLUFYCK-UHFFFAOYSA-N
Physicochemical Property
logP
6.05212
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
61.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 145994299
ChEMBL ID
CHEMBL4295212
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: PT01155, Growth hormone secretagogue receptor type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2700 nM
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