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ID: ALA1736693
Max Phase: Preclinical
Molecular Formula: C25H32FN3O3S
Molecular Weight: 473.61
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1
Standard InChI: InChI=1S/C25H32FN3O3S/c26-21-10-12-22(13-11-21)28-33(31,32)23-9-7-8-20(18-23)24(30)27-19-25(14-3-1-4-15-25)29-16-5-2-6-17-29/h7-13,18,28H,1-6,14-17,19H2,(H,27,30)
Standard InChI Key: QDEXQSCTPORRHN-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: 473.61Molecular Weight (Monoisotopic): 473.2148AlogP: 4.55#Rotatable Bonds: 7Polar Surface Area: 78.51Molecular Species: BASEHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.74CX Basic pKa: 9.39CX LogP: 3.17CX LogD: 2.62Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.62Np Likeness Score: -1.69
References 1. PubChem BioAssay data set,
