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

General Information of Drug (ID: DR1851)
Drug Name
BML1-E04
Synonyms
Leukotriene B4; LTB4; (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid; LEUKOTRIENE B4; VNYSSYRCGWBHLG-AMOLWHMGSA-N; (S-(R*,S*-(E,Z,E,Z)))-5,12-Dihydroxy-6,8,10,14-eicosatetraenoic acid; 1HGW4DR56D; 5(S),12(R)-Dihydroxy-6-cis-8-trans-10-trans-14-cis-eicosatetraenoic Acid; 5,12-Dihete; 5,12-Hete; 5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid; 71160-24-2; CHEBI:15647; CHEMBL65061; UNII-1HGW4DR56D; [5S,12R]-Dihydroxy-[6Z,8E,10E,14Z]-eicosatetraenoic acid
Indication Human immunodeficiency virus infection [ICD11: 1C60] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 336.5 Topological Polar Surface Area 77.8
Heavy Atom Count 24 Rotatable Bond Count 14
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
5280492
PubChem SID
5240 ; 801682 ; 4266069 ; 7979751 ; 8143279 ; 8616293 ; 14753488 ; 15316444 ; 24896256 ; 26754791 ; 26754792 ; 26754793 ; 26759044 ; 39289598 ; 47217017 ; 47515561 ; 47811004 ; 48110702 ; 48259480 ; 48334747 ; 49964833 ; 50110780 ; 53790345 ; 53801088 ; 57357761 ; 79593894 ; 92126167 ; 92309780 ; 99300694 ; 99302212 ; 103256813 ; 103925923 ; 104046421 ; 113853357 ; 126523796 ; 127316819 ; 127316820 ; 127316821 ; 127316822 ; 127316823 ; 127316824 ; 127316825 ; 127316826 ; 127316827 ; 127316828 ; 127316829 ; 127316830 ; 127316831 ; 134341607 ; 135010128
ChEBI ID
CHEBI:15647
CAS Number
71160-24-2
TTD Drug ID
D0O4NR
Formula
C20H32O4
Canonical SMILES
CCCCCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O
InChI
1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
InChIKey
VNYSSYRCGWBHLG-AMOLWHMGSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
10-OH-LTB4 DM006776 N. A. Unclear 1 [2]
10-OHTE DM007048 N. A. Unclear 1 [2]
12-keto-LTB4 DM006774
5280876
Unclear 1 [2]
20-HO LTB4 DM006771
5280745
Oxidation - Oxidationn 1 [2]
20-COOH-12-keto-LTB4 DM006775 N. A. Oxidation - Oxidationn 2 [2]
20-COOH-LTB4 DM006772
5280877
Oxidation - Oxidationn 2 [2]
18-COOH-LTB4 DM006773
6438938
Oxidation - Oxidationn 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007319 BML1-E04 20-HO LTB4 Oxidation - Oxidationn Unclear [2]
MR007322 BML1-E04 12-keto-LTB4 Unclear 12-HEDH [2]
MR007324 BML1-E04 10-OH-LTB4 Unclear Unclear [2]
MR007325 BML1-E04 10-OHTE Unclear Unclear [2]
MR007323 12-keto-LTB4 20-COOH-12-keto-LTB4 Oxidation - Oxidationn Unclear [2]
MR007320 20-HO LTB4 20-COOH-LTB4 Oxidation - Oxidationn Unclear [2]
MR007321 20-COOH-LTB4 18-COOH-LTB4 Oxidation - Oxidationn Unclear [2]
⏷ Show the Full List of 7 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
12-hydroxyeicosanoid dehydrogenase (12-HEDH) DMEN361 Homo sapiens Not Available Not Available [2]
Leukotriene B4 omega-hydroxylase (CYP4F3) DME0034 Homo sapiens
CP4F3_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT00251537) A Pilot Study of LTB4 in HIV-1 Infected Adults.
2 Leukotriene B4: metabolism and signal transduction. Arch Biochem Biophys. 2001 Jan 15;385(2):231-41.

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