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SID17408757 ID: ALA1599784
Chembl Id: CHEMBL1599784
PubChem CID: 3193125
Max Phase: Preclinical
Molecular Formula: C22H23N3OS2
Molecular Weight: 409.58
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1sc2nc(C3CC3)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C
Standard InChI: InChI=1S/C22H23N3OS2/c1-12-10-16-6-4-5-7-17(16)25(12)18(26)11-27-21-19-13(2)14(3)28-22(19)24-20(23-21)15-8-9-15/h4-7,12,15H,8-11H2,1-3H3
Standard InChI Key: XYUFHTNTCRZDMU-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
Calculated Properties Molecular Weight: 409.58Molecular Weight (Monoisotopic): 409.1283AlogP: 5.26#Rotatable Bonds: 4Polar Surface Area: 46.09Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 2.04CX LogP: 5.89CX LogD: 5.89Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.44Np Likeness Score: -2.03
References 1. PubChem BioAssay data set,
