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

General Information of Drug (ID: DR1799)
Drug Name
H3B-6545
Synonyms EX-A2942; H3B-6545; HY-112596;2052130-80-8; CS-0047714; SCHEMBL18261010
Indication Breast cancer [ICD11: 2C60] Phase 1 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 567.6 Topological Polar Surface Area 83.1
Heavy Atom Count 41 Rotatable Bond Count 11
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
124091040
CAS Number
2052130-80-8
TTD Drug ID
D0Z5VW
Formula
C30H29F4N5O2
Canonical SMILES
CN(C)C(=O)C=CCNCCOC1=NC=C(C=C1)C(=C(CC(F)(F)F)C2=CC=CC=C2)C3=CC4=C(NN=C4C=C3)F
InChI
1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6+,28-24-
InChIKey
JPFTZIJTXCHJNE-HMOQVRKWSA-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-108945 DM003473 N. A. Oxidation - N-demethylation 1 [1]
M/Z457 DM003469 N. A. Oxidation - N-dealkylation 1 [1]
M/Z582 DM003472 N. A. Unclear 1 [1]
M/Z584 DM003474 N. A. Oxidation - Oxidationn 1 [1]
M/Z584 DM003474 N. A. Unclear 1 [1]
M/Z771 DM003475 N. A. Unclear 1 [1]
M/Z875 DM003476 N. A. Unclear 1 [1]
M/Z458 DM003470 N. A. Oxidation - Oxidationn deamination 2 [1]
M/Z472 DM003471 N. A. Unclear 3 [1]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003921 H3B-6545 M/Z457 Oxidation - N-dealkylation Unclear [1]
MR003924 H3B-6545 M/Z582 Unclear Unclear [1]
MR003925 H3B-6545 H3B-108945 Oxidation - N-demethylation Unclear [1]
MR003926 H3B-6545 M/Z584 Unclear Unclear [1]
MR003927 H3B-6545 M/Z771 Unclear Unclear [1]
MR003928 H3B-6545 M/Z875 Unclear Unclear [1]
MR003922 M/Z457 M/Z458 Oxidation - Oxidationn deamination Unclear [1]
MR003923 M/Z458 M/Z472 Unclear Unclear [1]
⏷ Show the Full List of 8 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[1]
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[1]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[1]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[1]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[1]
Cytochrome P450 2J2 (CYP2J2) DME0031 Homo sapiens
CP2J2_HUMAN
1.14.14.24
[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]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[1]
⏷ Show the Full List of 9  DME(s)
References
1 Nonclinical pharmacokinetics and in vitro metabolism of H3B-6545, a novel selective ERalpha covalent antagonist (SERCA). Cancer Chemother Pharmacol. 2019 Jan;83(1):151-160.

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