General Information of the Compound
Compound ID
CP0394769
Compound Name
3-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-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
C30H35Cl2N5O2
Molecular Weight
568.549
Canonical SMILES
COc1ccc([C@H](C)NC(=O)N(C)C2CCN(CC2)C2CCc3cc(ccc23)-c2cc(C)ncn2)c(Cl)c1Cl
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InChI
InChI=1S/C30H35Cl2N5O2/c1-18-15-25(34-17-33-18)21-5-7-24-20(16-21)6-9-26(24)37-13-11-22(12-14-37)36(3)30(38)35-19(2)23-8-10-27(39-4)29(32)28(23)31/h5,7-8,10,15-17,19,22,26H,6,9,11-14H2,1-4H3,(H,35,38)/t19-,26?/m0/s1
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InChIKey
OVJABMMCUGWJCQ-SXMXNQBWSA-N
Physicochemical Property
logP
6.62172
Rotatable Bonds
6
Heavy Atom Count
39
Polar Areas
70.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
39

"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: 145981794
ChEMBL ID
CHEMBL4282394
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)  2
1
EC50 = 67 nM
   TI
   LI
   LO
   TS
2
IC50 = 171 nM
   TI
   LI
   LO
   TS