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
CAS Number
148451-96-1
TTD ID
D08ZBV

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.