Details of the Drug

General Information of Drug (ID: DMJTGZV)

Drug Name
Alpha-monofluoromethyl-3,4-dehydroornithine ethyl ester
Synonyms
Mdl-72430; 2-(Fluoromethyl)dehydroornithine ethyl ester; AC1O5Q9S; SCHEMBL10981099; 97501-15-0; ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate; 3-Pentenoic acid, 2,5-diamino-2-(fluoromethyl)-, ethyl ester
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 190.22
Logarithm of the Partition Coefficient (xlogp) -0.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C8H15FN2O2
IUPAC Name
ethyl (E)-2,5-diamino-2-(fluoromethyl)pent-3-enoate
Canonical SMILES
CCOC(=O)C(CF)(/C=C/CN)N
InChI
InChI=1S/C8H15FN2O2/c1-2-13-7(12)8(11,6-9)4-3-5-10/h3-4H,2,5-6,10-11H2,1H3/b4-3+
InChIKey
RQVGWIPBGFYUQU-ONEGZZNKSA-N
Cross-matching ID
PubChem CID
6438751
CAS Number
97501-15-0
TTD ID
D0H2OA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ornithine decarboxylase (ODC1) TTUMGNO DCOR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Ornithine decarboxylase (ODC1) DTT ODC1 5.20E-35 1.58 2.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Plasmodium falciparum and Plasmodium berghei: effects of ornithine decarboxylase inhibitors on erythrocytic schizogony. Exp Parasitol. 1987 Oct;64(2):237-43.