General Information of the Compound
Compound ID
CP0481519
Compound Name
N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
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Structure
Formula
C35H43FN4O4
Molecular Weight
602.751
Canonical SMILES
CCC[C@@H]1N(CCN([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)C1=O)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)C
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InChI
InChI=1S/C35H43FN4O4/c1-6-9-29-33(43)40(30(31(41)37-5)22-24-12-15-25-10-7-8-11-26(25)20-24)19-18-39(29)32(42)28(38-34(44)35(2,3)4)21-23-13-16-27(36)17-14-23/h7-8,10-17,20,28-30H,6,9,18-19,21-22H2,1-5H3,(H,37,41)(H,38,44)/t28-,29+,30+/m1/s1
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InChIKey
SCWYPKQWJXXMFD-NGDRWEMDSA-N
Physicochemical Property
logP
4.2491
Rotatable Bonds
10
Heavy Atom Count
44
Polar Areas
98.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
44

"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: 25132526
SID: 56456988
ChEMBL ID
CHEMBL507876
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)  2
1
EC50 = 545 nM
   TI
   LI
   LO
   TS
2
Ki = 827 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)  2
1
EC50 = 8 nM
   TI
   LI
   LO
   TS
2
Ki = 19 nM
   TI
   LI
   LO
   TS
Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 796 nM
   TI
   LI
   LO
   TS
2
Ki = 994 nM
   TI
   LI
   LO
   TS