Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1894)
Drug Name
ABT-761
Synonyms
Atreleuton; Atreleuton (USAN/INN); Atreleuton [USAN:INN]; SCHEMBL2108309; U301T88E1M; VIA 2291; VIA-2291; (R)-N-{3-[5-(4-fluorophenylmethyl)thien-2-yl]-1-methyl-2-propynyl)-N-hydroxyurea; (R)-N-{3-[5-(4-fluorophenylmethyl)thien-2-yl]-1-methyl-2-propynyl}-N-hydroxyurea; 154355-76-7; A-85761; A-85761.0; ABT 761; ABT-761; AC1MJ6LB; Abbott-85761; BDBM50029781; CHEMBL59356; CTK4C8218; DTXSID10165598; MMSNEKOTSJRTRI-LLVKDONJSA-N; UNII-U301T88E1M; Urea,N-[(1R)-3-[5-[(4-fluorophenyl)methyl]-2-thienyl]-1-methyl-2-propyn-1-yl]-N-hydroxy-
Indication Asthma [ICD11: CA23] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 318.4 Topological Polar Surface Area 94.8
Heavy Atom Count 22 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
3086671
PubChem SID
7980075 ; 9472221 ; 14752573 ; 14776909 ; 17397166 ; 36416401 ; 50313646 ; 103249914 ; 103938801 ; 111695364 ; 128618105 ; 134338971 ; 135236135 ; 135281870 ; 137263446 ; 140137145 ; 162796536 ; 179149996 ; 196409707 ; 198960908 ; 224997309 ; 228247286
CAS Number
154355-76-7
TTD Drug ID
D08PXR
Formula
C16H15FN2O2S
Canonical SMILES
CC(C#CC1=CC=C(S1)CC2=CC=C(C=C2)F)N(C(=O)N)O
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
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
ABT-761 M1 PDM007405 N. A. Conjugation - N-Glucuronidation of amide 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ABT-761 (Abbott). Curr Opin Investig Drugs. 2001 Jan;2(1):68-71.
2 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.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.