General Information of the Compound
Compound ID
CP0411323
Compound Name
(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
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Structure
Formula
C32H46N6O5S
Molecular Weight
626.824
Canonical SMILES
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)Cc1ccccc1)C(N)=O
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InChI
InChI=1S/C32H46N6O5S/c1-21(2)17-26(30(41)37-25(29(34)40)15-16-44-4)36-28(39)20-35-31(42)27(19-23-13-9-6-10-14-23)38(3)32(43)24(33)18-22-11-7-5-8-12-22/h5-14,21,24-27H,15-20,33H2,1-4H3,(H2,34,40)(H,35,42)(H,36,39)(H,37,41)/t24-,25-,26-,27-/m0/s1
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InChIKey
KMLYSORTBWKFMK-FWEHEUNISA-N
Physicochemical Property
logP
0.9964
Rotatable Bonds
18
Heavy Atom Count
44
Polar Areas
176.72
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
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: 73775941
ChEMBL ID
CHEMBL3361401
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: PT01199, Neuromedin-K receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 350 nM
   TI
   LI
   LO
   TS
2
IC50 = 2300 nM
   TI
   LI
   LO
   TS