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ID: ALA1335918
Max Phase: Preclinical
Molecular Formula: C17H20FN5O3S
Molecular Weight: 393.44
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CNC(=O)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1
Standard InChI: InChI=1S/C17H20FN5O3S/c1-19-16(25)20-14(24)10-27-17-22-21-15(11-4-6-12(18)7-5-11)23(17)9-13-3-2-8-26-13/h4-7,13H,2-3,8-10H2,1H3,(H2,19,20,24,25)
Standard InChI Key: VWKVGZWLISSUNC-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: 393.44Molecular Weight (Monoisotopic): 393.1271AlogP: 1.81#Rotatable Bonds: 6Polar Surface Area: 98.14Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.65CX Basic pKa: 1.34CX LogP: 1.25CX LogD: 1.25Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.73Np Likeness Score: -2.41
References 1. PubChem BioAssay data set,
