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

General Information of Drug (ID: DR1800)
Drug Name
H3B-6527
Synonyms
AC-29878; ACN-037543; AK684091; MBWRLLRCTIYXDW-UHFFFAOYSA-N; US9434697, 108; ZINC521836463; 1702259-66-2; 4HTE364XIK; AKOS032960479; BCP17555; BDBM249396; CHEMBL3939295; CS-5830; EX-A1510; H3B-6527; HY-100491; N-(2-((6-(3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylureido)pyrimidin-4-yl)amino)-5-(4-ethylpiperazin-1-yl)phenyl)acrylamide; N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide; SCHEMBL16659467; UNII-4HTE364XIK
Indication Hepatocellular carcinoma [ICD11: 2C12] Phase 1 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 629.5 Topological Polar Surface Area 124
Heavy Atom Count 43 Rotatable Bond Count 10
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
118029202
CAS Number
1702259-66-2
TTD Drug ID
D0D6XT
Formula
C29H34Cl2N8O4
Canonical SMILES
CCN1CCN(CC1)C2=CC(=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl)NC(=O)C=C
InChI
1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)
InChIKey
MBWRLLRCTIYXDW-UHFFFAOYSA-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
H3B-6527 Metabolite M645 DM003468 N. A. Unclear 1 [1]
H3B-6527 Metabolite M936 DM003464 N. A. Unclear 1 [1]
H3B-68730 DM003467 N. A. Oxidation - N-deethylation 1 [1]
H3B-6527 Metabolite M807 DM003465 N. A. Hydrolysis - Hydrolysis 2 [1]
H3B-6527 Metabolite M750 DM003466 N. A. Unclear 3 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003916 H3B-6527 H3B-6527 Metabolite M936 Unclear Unclear [1]
MR003919 H3B-6527 H3B-68730 Oxidation - N-deethylation CYP3A4 ... [1]
MR003920 H3B-6527 H3B-6527 Metabolite M645 Unclear Unclear [1]
MR003917 H3B-6527 Metabolite M936 H3B-6527 Metabolite M807 Hydrolysis - Hydrolysis GGT5 [1]
MR003918 H3B-6527 Metabolite M807 H3B-6527 Metabolite M750 Unclear AMD [1]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
amino dipeptidases (AMD) DMEN123 Homo sapiens Not Available Not Available [1]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[1]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[1]
Gamma-glutamyltranspeptidase 5 (GGT5) DME0432 Homo sapiens
GGT5_HUMAN
3.4.19.13
[1]
References
1 Correlation of the in vitro biotransformation of H3B-6527 in dog and human hepatocytes with the in vivo metabolic profile of 14C-H3B-6527 in a dog mass balance study. Xenobiotica. 2020 Apr;50(4):458-467.

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