Details of the Drug

General Information of Drug (ID: DMZ2XAP)

Drug Name
LX-1031
Synonyms LG-103; LP-389924; LP-507518; LP-533401; LP-615819; TPH inhibitor (IBS), Lexicon; Tryptophan 5-hydroxylase inhibitor(IBS), Lexicon
Indication
Disease Entry ICD 11 Status REF
Irritable bowel syndrome DD91.0 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 538.5
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C28H25F3N4O4
IUPAC Name
(2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
Canonical SMILES
COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H](C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)C[C@@H](C(=O)O)N)N
InChI
InChI=1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1
InChIKey
XNMUICFMGGQSMZ-WIOPSUGQSA-N
Cross-matching ID
PubChem CID
23633604
ChEBI ID
CHEMBL4303338
CAS Number
945976-76-1
UNII
J08E1J78GK
DrugBank ID
DB05199
TTD ID
D0H9WR
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
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tryptophan 5-hydroxylase (TPH) TT7ZK9C NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00813098) Study of LX1031 in Subjects With Non-Constipating Irritable Bowel Syndrome. U.S. National Institutes of Health.
2 LX-1031, a tryptophan 5-hydroxylase inhibitor that reduces 5-HT levels for the potential treatment of irritable bowel syndrome. IDrugs. 2010 Dec;13(12):921-8.