Details of the Drug

General Information of Drug (ID: DM3WP0N)

Drug Name
AL3818
Synonyms
Anlotinib; 1058156-90-3; UNII-GKF8S4C432; GKF8S4C432; AL-3818; SCHEMBL2063386; GTPL9601; KSMZEXLVHXZPEF-UHFFFAOYSA-N; MolPort-044-567-604; ZINC117924202; AKOS030526233; DB11885; CS-5396; AL 3818; HY-19716; 1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropan-1-amine; 1-((4-(4-fluoro-2-methyl-1h-indol-5-yloxy)-6-methoxyquinolin-7-yloxy)methyl)cyclopropan-amine; Cyclopropanamine, 1-(((4-((4-fluoro-2-methyl-1H-indol-5-yl)oxy)-6-methoxy-7-quinolinyl)oxy)methyl)-
Indication
Disease Entry ICD 11 Status REF
Alveolar soft part sarcoma 2A60-2C35 Phase 3 [1]
Leiomyosarcoma 2B58 Phase 3 [1]
Synovial sarcoma 2B5A Phase 3 [1]
Cervical cancer 2C77.0 Phase 1/2 [1]
Endometrial cancer 2C76 Phase 1/2 [1]
Fallopian tube cancer 2C74 Phase 1/2 [1]
Ovarian cancer 2C73 Phase 1/2 [1]
Peritoneal cavity cancer 2C51.Z Phase 1/2 [1]
⏷ Show the Full List of Indication(s)
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 407.4
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H22FN3O3
IUPAC Name
1-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropan-1-amine
Canonical SMILES
CC1=CC2=C(N1)C=CC(=C2F)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC
InChI
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
Cross-matching ID
PubChem CID
25017411
ChEBI ID
CHEMBL4303201
CAS Number
1058156-90-3
UNII
GKF8S4C432
DrugBank ID
DB11885
TTD ID
D0G2CG
INTEDE ID
DR1881
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [2]
Cytochrome P450 3A5 (CYP3A5) DEIBDNY CP3A5_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alveolar soft part sarcoma
ICD Disease Classification 2A60-2C35
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Src (SRC) DTT SRC 6.45E-01 -0.08 -0.58
Proto-oncogene c-Src (SRC) DTT SRC 2.08E-03 -0.52 -1.62
Cytochrome P450 3A5 (CYP3A5) DME CYP3A5 7.76E-01 -2.05E-01 -5.72E+00
Cytochrome P450 3A5 (CYP3A5) DME CYP3A5 9.78E-01 -1.22E-03 -4.10E-03
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 5.50E-01 -9.32E-02 -1.01E+00
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 2.15E-08 -6.60E-01 -3.96E+00
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Anlotinib: a novel multi-targeting tyrosine kinase inhibitor in clinical development. J Hematol Oncol. 2018 Sep 19;11(1):120.