General Information of the Compound
Compound ID
CP0458339
Compound Name
N-benzyl-2-[(1S)-1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide
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Structure
Formula
C40H48ClF2N3O2
Molecular Weight
676.292
Canonical SMILES
Cc1cc2[C@H](CC3(CCN(CC3)C(=O)[C@@H]3CN(C[C@H]3c3ccc(F)cc3F)C(C)(C)C)c2cc1Cl)C(C)(C)C(=O)NCc1ccccc1
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InChI
InChI=1S/C40H48ClF2N3O2/c1-25-18-29-32(20-34(25)41)40(21-33(29)39(5,6)37(48)44-22-26-10-8-7-9-11-26)14-16-45(17-15-40)36(47)31-24-46(38(2,3)4)23-30(31)28-13-12-27(42)19-35(28)43/h7-13,18-20,30-31,33H,14-17,21-24H2,1-6H3,(H,44,48)/t30-,31+,33-/m0/s1
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InChIKey
NSVHQTYRLWNOFR-PZWMIYICSA-N
Physicochemical Property
logP
8.13082
Rotatable Bonds
6
Heavy Atom Count
48
Polar Areas
52.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
48

"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: 56669817
ChEMBL ID
CHEMBL1801122
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: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 42 nM
   TI
   LI
   LO
   TS
2
IC50 = 12 nM
   TI
   LI
   LO
   TS