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ID: ALA1442583
Max Phase: Preclinical
Molecular Formula: C20H22N4O4S
Molecular Weight: 414.49
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1cc(C)c(O)c(-c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)[nH]n2)c1
Standard InChI: InChI=1S/C20H22N4O4S/c1-12-9-13(2)19(25)16(10-12)17-11-18(24-23-17)20(26)22-8-7-14-3-5-15(6-4-14)29(21,27)28/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,26)(H,23,24)(H2,21,27,28)
Standard InChI Key: YBTKJKZNBRAZJQ-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: 414.49Molecular Weight (Monoisotopic): 414.1362AlogP: 2.02#Rotatable Bonds: 6Polar Surface Area: 138.17Molecular Species: NEUTRALHBA: 5HBD: 4#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 5#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.62CX Basic pKa: 1.35CX LogP: 2.65CX LogD: 2.64Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.49Np Likeness Score: -1.30
References 1. PubChem BioAssay data set,
