Details of the Drug

General Information of Drug (ID: DMVXKMF)

Drug Name
L-732138
Synonyms
L-732,138; 148451-96-1; 3,5-Bis(tfm)Bz nactrp; L-732138; 3,5-Bis(trifluoromethyl)benzyl N-acetyltryptophan; N-Acetyltryptophan 3,5-bis(trifluoromethyl)benzyl ester; L 732138; CHEMBL22870; N-Acetyl-L-trp-3,5-bistrifluoromethylbenzyl ester; L732138; N-Acetyl-L-tryptophan-3,5-bistrifluoromethylbenzyl ester; N-Acetyl-L-tryptophan 3,5-bis(trifluoromethyl)benzyl ester; [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate; AC-TRP-3,5-BIS(TRIFLUOROMETHYL)BENZYL ESTER; L-Tryptophan, N-acetyl-, (3,5-
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 472.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H18F6N2O3
IUPAC Name
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
Canonical SMILES
CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1
InChIKey
BYYQYXVAWXAYQC-IBGZPJMESA-N
Cross-matching ID
PubChem CID
132837
ChEBI ID
CHEMBL22870
CAS Number
148451-96-1
TTD ID
D08ZBV
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-K receptor (TACR2) TTYO0A3 NK2R_HUMAN Inhibitor [1]
Substance-P receptor (TACR1) TTZPO1L NK1R_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-P receptor (TACR1) DTT TACR1 9.59E-02 -0.05 -0.28
Substance-P receptor (TACR1) DTT TACR1 1.38E-01 0.05 0.3
Substance-K receptor (TACR2) DTT TACR2 2.83E-01 0.09 0.35
Substance-K receptor (TACR2) DTT TACR2 1.75E-04 0.12 0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Biological and conformational evaluation of bifunctional compounds for opioid receptor agonists and neurokinin 1 receptor antagonists possessing tw... J Med Chem. 2010 Aug 12;53(15):5491-501.
2 The biological activity and metabolic stability of peptidic bifunctional compounds that are opioid receptor agonists and neurokinin-1 receptor anta... Bioorg Med Chem. 2009 Oct 15;17(20):7337-43.