Details of the Drug

General Information of Drug (ID: DM3FIC2)

Drug Name
ABT-761
Synonyms Atreleuton; Atreleuton [USAN]; ABT 761; A-85761; Atreleuton (USAN/INN); 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 318.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H15FN2O2S
IUPAC Name
1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
Canonical SMILES
C[C@H](C#CC1=CC=C(S1)CC2=CC=C(C=C2)F)N(C(=O)N)O
InChI
InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1
InChIKey
MMSNEKOTSJRTRI-LLVKDONJSA-N
Cross-matching ID
PubChem CID
3086671
CAS Number
154355-76-7
UNII
U301T88E1M
DrugBank ID
DB12758
TTD ID
D08PXR
INTEDE ID
DR1894

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase (5-LOX) TT2J34L LOX5_HUMAN Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Asthma
ICD Disease Classification CA23
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 4.15E-01 -0.06 -0.15
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 1.10E-01 -1.23E-01 -2.88E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ABT-761 (Abbott). Curr Opin Investig Drugs. 2001 Jan;2(1):68-71.
2 Treatment with 5-lipoxygenase inhibitor VIA-2291 (Atreleuton) in patients with recent acute coronary syndrome. Circ Cardiovasc Imaging. 2010 May;3(3):298-307.
3 Identification of the human liver cytochrome P450 enzymes involved in the in vitro metabolism of a novel 5-lipoxygenase inhibitor. Drug Metab Dispos. 1998 Oct;26(10):970-6.