Details of the Drug

General Information of Drug (ID: DMP9VXQ)

Drug Name
ALPHA-FMH
Synonyms Alpha-(Fluoromethyl)histidine
Indication
Disease Entry ICD 11 Status REF
Pruritus EC90 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 187.17
Logarithm of the Partition Coefficient (xlogp) -3.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H10FN3O2
IUPAC Name
2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoic acid
Canonical SMILES
C1=C(NC=N1)CC(CF)(C(=O)O)N
InChI
InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)
InChIKey
AJFGLTPLWPTALJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
107653
CAS Number
70050-43-0
TTD ID
D0U5BF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histidine decarboxylase (HDC) TTV9GOF DCHS_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pruritus
ICD Disease Classification EC90
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histidine decarboxylase (HDC) DTT HDC 5.89E-01 0.16 0.92
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5189).
2 Alpha-Fluoromethylhistidine. Kinetics of uptake and inhibition of histamine synthesis in basophil (2H3) cell cultures. Mol Pharmacol. 1985 Aug;28(2):191-9.