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ID: ALA1477463
Max Phase: Preclinical
Molecular Formula: C22H20N4O4S
Molecular Weight: 436.49
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCOCC3)nc3ccccn3c2=O)cc1
Standard InChI: InChI=1S/C22H20N4O4S/c1-16-5-7-17(8-6-16)31(28,29)18(15-23)14-19-21(25-10-12-30-13-11-25)24-20-4-2-3-9-26(20)22(19)27/h2-9,14H,10-13H2,1H3/b18-14+
Standard InChI Key: OJORZKVERSHWEO-NBVRZTHBSA-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: 436.49Molecular Weight (Monoisotopic): 436.1205AlogP: 2.18#Rotatable Bonds: 4Polar Surface Area: 104.77Molecular Species: NEUTRALHBA: 8HBD: 0#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 2.07CX LogD: 2.07Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.58Np Likeness Score: -2.02
References 1. PubChem BioAssay data set,
