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ID: ALA1318608
Max Phase: Preclinical
Molecular Formula: C23H30N4O5S
Molecular Weight: 474.58
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCc1ccc(OCC(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1
Standard InChI: InChI=1S/C23H30N4O5S/c1-4-17-7-9-18(10-8-17)32-16-22(28)24-25-23(29)20-15-19(33(30,31)26(2)3)11-12-21(20)27-13-5-6-14-27/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,24,28)(H,25,29)
Standard InChI Key: VTKAGANTFFZJAF-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: 474.58Molecular Weight (Monoisotopic): 474.1937AlogP: 1.94#Rotatable Bonds: 8Polar Surface Area: 108.05Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.14CX Basic pKa: 1.79CX LogP: 2.28CX LogD: 2.27Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.57Np Likeness Score: -2.14
References 1. PubChem BioAssay data set,
