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

General Information of Drug (ID: DR1810)
Drug Name
MLN-8054
Synonyms
MLN 8054; MLN-8054; MLN8054; 4-((9-chloro-7-(2,6-difluorophenyl)-5h-pyrimido(5,4-d)(2)benzazepin-2-yl)amino)benzoic acid; 4-[[9-Chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid; 4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-4-yl]amino}benzoic acid; 4-{[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid; 869363-13-3; BX854EHD63; CHEMBL259084; UNII-BX854EHD63
Indication Colon cancer [ICD11: 2B90] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 476.9 Topological Polar Surface Area 87.5
Heavy Atom Count 34 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
11712649
PubChem SID
16817521 ; 23803070 ; 50100109 ; 75812624 ; 85240458 ; 87325745 ; 92728686 ; 103565670 ; 103904597 ; 117695998 ; 123055394 ; 124756998 ; 125163803 ; 131480681 ; 134338844 ; 134964414 ; 135686180 ; 135686181 ; 135686202 ; 135686203 ; 136340201 ; 136367298 ; 136920349 ; 137242800 ; 137739931 ; 152258105 ; 152344040 ; 160646944 ; 162011816 ; 162037433 ; 162723440 ; 163642777 ; 164193990 ; 164763083 ; 170496031 ; 174006403 ; 174531092 ; 177749042 ; 178102323 ; 180190865 ; 186022471 ; 198945325 ; 215776778 ; 223258872 ; 223579841 ; 223704701 ; 225331045 ; 226922686 ; 242059849 ; 244479327
ChEBI ID
CHEBI:91366
CAS Number
869363-13-3
TTD Drug ID
D0A5MC
Formula
C25H15ClF2N4O2
Canonical SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=N[N-]4)CO)Cl.[K+]
InChI
1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
InChIKey
HHFBDROWDBDFBR-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
Unclear DM009999 N. A. Conjugation - Glucuronidation 1 [2]
Unclear DM009999 N. A. Oxidation - Hydrolyzationn 1 [2]
Unclear DM009999 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005785 MLN-8054 Unclear Unclear CYP1A2 ... [2]
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
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT00652158) A Phase 1 Trial of Extended MLN8054 Dosing in Patients With Advanced Malignancies.
2 MLN8054 and Alisertib (MLN8237): discovery of selective oral aurora A inhibitors. ACS Med Chem Lett. 2015 Apr 22;6(6):630-4.

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