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

General Information of Drug (ID: DR1881)
Drug Name
Al3-818
Synonyms
Anlotinib; GKF8S4C432; KSMZEXLVHXZPEF-UHFFFAOYSA-N; SB19798; SCHEMBL2063386; ZINC117924202; catequentinib (proposed INN); 1-((4-(4-fluoro-2-methyl-1h-indol-5-yloxy)-6-methoxyquinolin-7-yloxy)methyl)cyclopropan-amine; 1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropan-1-amine; 1058156-90-3; AL 3818; AL-3818; AL3818; BCP24991; CS-5396; Cyclopropanamine, 1-(((4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-6-methoxy-7-quinolinyl)oxy)methyl)-; DB11885; EX-A2427; GTPL9601; HY-19716; UNII-GKF8S4C432
Indication Leiomyosarcoma [ICD11: 2B58] Phase 3 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 407.4 Topological Polar Surface Area 82.4
Heavy Atom Count 30 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
25017411
CAS Number
1058156-90-3
TTD Drug ID
D0G2CG
Formula
C23H22FN3O3
Canonical SMILES
CC1=CC2=C(N1)C=CC(=C2F)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC
InChI
1S/C23H22FN3O3/c1-13-9-15-16(27-13)3-4-19(22(15)24)30-18-5-8-26-17-11-21(20(28-2)10-14(17)18)29-12-23(25)6-7-23/h3-5,8-11,27H,6-7,12,25H2,1-2H3
InChIKey
KSMZEXLVHXZPEF-UHFFFAOYSA-N
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
[1]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[1]
References
1 Anlotinib: a novel multi-targeting tyrosine kinase inhibitor in clinical development. J Hematol Oncol. 2018 Sep 19;11(1):120.

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