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ID: ALA1491241
Max Phase: Preclinical
Molecular Formula: C24H25FN6OS
Molecular Weight: 464.57
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1
Standard InChI: InChI=1S/C24H25FN6OS/c1-32-19-10-8-18(9-11-19)23(24-26-27-28-31(24)17-20-5-4-16-33-20)30-14-12-29(13-15-30)22-7-3-2-6-21(22)25/h2-11,16,23H,12-15,17H2,1H3
Standard InChI Key: YXLQSOVWTVXWET-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: 464.57Molecular Weight (Monoisotopic): 464.1795AlogP: 3.84#Rotatable Bonds: 7Polar Surface Area: 59.31Molecular Species: NEUTRALHBA: 8HBD: 0#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 4.75CX LogP: 4.66CX LogD: 4.66Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.41Np Likeness Score: -2.47
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
