General Information of the Compound
Compound ID
CP0039381
Compound Name
(S)-2-Amino-N-((S)-1-carbamoyl-2-phenyl-ethyl)-3-phenyl-propionamide
    Show/Hide
Synonyms
(S)-2-Amino-N-((S)-1-carbamoyl-2-phenyl-ethyl)-3-phenyl-propionamide
15893-46-6
AC1L38WX
BDBM50188489
CHEMBL108438
H-Phe-Phe-NH2
L-Phe-L-Phe-NH2
L-Phe-L-phe-amide
L-Phenylalaninamide, L-phenylalanyl-
L-Phenylalanine-L-phenylalanylamide
Phe-phe-amide
Phenylalanylphenylalanylamide
XXPXQEQOAZMUDD-HOTGVXAUSA-N
    Show/Hide
Structure
Formula
C18H21N3O2
Molecular Weight
311.385
Canonical SMILES
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
    Show/Hide
InChI
InChI=1S/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/t15-,16-/m0/s1
    Show/Hide
InChIKey
XXPXQEQOAZMUDD-HOTGVXAUSA-N
CAS
15893-46-6
Physicochemical Property
logP
0.7692
Rotatable Bonds
7
Heavy Atom Count
23
Polar Areas
98.21
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
23

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 85169
SID: 16219225
ChEMBL ID
CHEMBL108438
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: PT02822, Solute carrier family 15 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  2
1
EC50 = 30000 nM
   TI
   LI
   LO
   TS
2
IC50 = 80000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( H-Phe-Phe-NH2 )
Drug Name H-Phe-Phe-NH2
Target(s)
Substance-P receptor (TACR1)
Inhibitor