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ID: ALA1473388
Max Phase: Preclinical
Molecular Formula: C23H29N3O4S
Molecular Weight: 443.57
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1ccc(C)c(OCCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c1
Standard InChI: InChI=1S/C23H29N3O4S/c1-17-10-11-18(2)21(15-17)30-14-12-23(27)25-19-7-6-8-20(16-19)31(28,29)26-22-9-4-3-5-13-24-22/h6-8,10-11,15-16H,3-5,9,12-14H2,1-2H3,(H,24,26)(H,25,27)
Standard InChI Key: XSOLTXOBGUWARN-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: 443.57Molecular Weight (Monoisotopic): 443.1879AlogP: 3.96#Rotatable Bonds: 7Polar Surface Area: 96.86Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.68CX Basic pKa: 5.75CX LogP: 3.94CX LogD: 3.93Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.68Np Likeness Score: -1.73
References 1. PubChem BioAssay data set,
