Details of the Drug

General Information of Drug (ID: DMLMV9P)

Drug Name
L-708568
Synonyms L-708568; CHEMBL23129; 2-Acetylamino-3-(1H-indol-3-yl)-propionic acid 3,5-dimethyl-benzyl ester; BDBM50030133; (S)-2-Acetylamino-3-(1H-indol-3-yl)-propionic acid 3,5-dimethyl-benzyl ester
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 364.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H24N2O3
IUPAC Name
(3,5-dimethylphenyl)methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
Canonical SMILES
CC1=CC(=CC(=C1)COC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C)C
InChI
InChI=1S/C22H24N2O3/c1-14-8-15(2)10-17(9-14)13-27-22(26)21(24-16(3)25)11-18-12-23-20-7-5-4-6-19(18)20/h4-10,12,21,23H,11,13H2,1-3H3,(H,24,25)/t21-/m0/s1
InChIKey
YIHWPQQGVKFHTC-NRFANRHFSA-N
Cross-matching ID
PubChem CID
10473960
TTD ID
D00HUY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-P receptor (TACR1) TTZPO1L NK1R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-P receptor (TACR1) DTT TACR1 7.40E-01 0.02 0.07
Substance-P receptor (TACR1) DTT TACR1 8.57E-01 -0.02 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 N-acyl-L-tryptophan benzyl esters: potent substance P receptor antagonists. J Med Chem. 1993 Jul 9;36(14):2044-5.