General Information of the Compound
Compound ID
CP0482305
Compound Name
3-[(1S)-2-cyclopropyl-1-(2,3-dichlorophenyl)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
C32H37Cl2N5O
Molecular Weight
578.588
Canonical SMILES
CN(C1CCN(CC1)C1CCc2cc(ccc12)-c1cc(C)ncn1)C(=O)N[C@@H](CC1CC1)c1cccc(Cl)c1Cl
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InChI
InChI=1S/C32H37Cl2N5O/c1-20-16-28(36-19-35-20)23-8-10-25-22(18-23)9-11-30(25)39-14-12-24(13-15-39)38(2)32(40)37-29(17-21-6-7-21)26-4-3-5-27(33)31(26)34/h3-5,8,10,16,18-19,21,24,29-30H,6-7,9,11-15,17H2,1-2H3,(H,37,40)/t29-,30?/m0/s1
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InChIKey
IAOSWRKSTBNXKT-UFXYQILXSA-N
Physicochemical Property
logP
7.39332
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
61.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
40

"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: 145993313
ChEMBL ID
CHEMBL4286101
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 = 970 nM
   TI
   LI
   LO
   TS
2
IC50 = 5400 nM
   TI
   LI
   LO
   TS