General Information of the Compound
Compound ID
CP0466907
Compound Name
methyl 4-[[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]amino]-4-oxobutanoate
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Structure
Formula
C31H36Cl2N4O4S
Molecular Weight
631.626
Canonical SMILES
COC(=O)CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1
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InChI
InChI=1S/C31H36Cl2N4O4S/c1-41-30(39)11-10-29(38)35-27(19-22-8-9-24(32)20-26(22)33)31(40)37-16-14-36(15-17-37)28-7-3-2-5-23(28)21-34-13-12-25-6-4-18-42-25/h2-9,18,20,27,34H,10-17,19,21H2,1H3,(H,35,38)/t27-/m1/s1
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InChIKey
VRGPMQNQBPODPZ-HHHXNRCGSA-N
Physicochemical Property
logP
4.7165
Rotatable Bonds
13
Heavy Atom Count
42
Polar Areas
90.98
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
42

"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: 44400777
ChEMBL ID
CHEMBL192090
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: PT01325, Melanocortin receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 830 nM
   TI
   LI
   LO
   TS
Protein ID: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2.8 nM
   TI
   LI
   LO
   TS