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ID: ALA4287439
Max Phase: Preclinical
Molecular Formula: C28H27F2N5O6S
Molecular Weight: 599.62
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1c(OCCCS(C)(=O)=O)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
Standard InChI: InChI=1S/C28H27F2N5O6S/c1-17-23(40-12-3-13-42(2,38)39)15-35-24(17)25(31-16-32-35)41-22-9-8-20(14-21(22)30)34-27(37)28(10-11-28)26(36)33-19-6-4-18(29)5-7-19/h4-9,14-16H,3,10-13H2,1-2H3,(H,33,36)(H,34,37)
Standard InChI Key: KHSXMHYXEDTYDH-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 599.62Molecular Weight (Monoisotopic): 599.1650AlogP: 4.28#Rotatable Bonds: 11Polar Surface Area: 140.99Molecular Species: NEUTRALHBA: 9HBD: 2#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 13.14CX Basic pKa: CX LogP: 3.47CX LogD: 3.47Aromatic Rings: 4Heavy Atoms: 42QED Weighted: 0.19Np Likeness Score: -1.41
References 1. Shi W, Qiang H, Huang D, Bi X, Huang W, Qian H.. (2018) Exploration of novel pyrrolo[2,1-f][1,2,4]triazine derivatives with improved anticancer efficacy as dual inhibitors of c-Met/VEGFR-2., 158 [PMID:30248654 ] [10.1016/j.ejmech.2018.09.050 ]
