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SID85201175 ID: ALA1735848
Chembl Id: CHEMBL1735848
PubChem CID: 44202259
Max Phase: Preclinical
Molecular Formula: C25H25NOS2
Molecular Weight: 419.62
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: c1ccc2c(-c3ccc(OCCN4CCCCC4)cc3)c(-c3ccsc3)sc2c1
Standard InChI: InChI=1S/C25H25NOS2/c1-4-13-26(14-5-1)15-16-27-21-10-8-19(9-11-21)24-22-6-2-3-7-23(22)29-25(24)20-12-17-28-18-20/h2-3,6-12,17-18H,1,4-5,13-16H2
Standard InChI Key: IUFQDPSPFGGRLE-UHFFFAOYSA-N
Associated Targets(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
Calculated Properties Molecular Weight: 419.62Molecular Weight (Monoisotopic): 419.1378AlogP: 7.16#Rotatable Bonds: 6Polar Surface Area: 12.47Molecular Species: BASEHBA: 4HBD: 0#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: 8.81CX LogP: 6.63CX LogD: 5.21Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.33Np Likeness Score: -1.51
References 1. PubChem BioAssay data set, 2. PubChem BioAssay data set,
