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]
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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

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]

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Molecular Interaction Atlas (MIA)

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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)

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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.