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SID17416292 ID: ALA1588992
Chembl Id: CHEMBL1588992
PubChem CID: 1321247
Max Phase: Preclinical
Molecular Formula: C18H15N3O2S3
Molecular Weight: 401.54
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1nccs1
Standard InChI: InChI=1S/C18H15N3O2S3/c22-15(20-17-19-10-12-25-17)9-11-21-16(23)14(26-18(21)24)8-4-7-13-5-2-1-3-6-13/h1-8,10,12H,9,11H2,(H,19,20,22)/b7-4+,14-8-
Standard InChI Key: CVQBLXQDYGEFLX-UQAUATQKSA-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: 401.54Molecular Weight (Monoisotopic): 401.0326AlogP: 3.93#Rotatable Bonds: 6Polar Surface Area: 62.30Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.97CX Basic pKa: ┄CX LogP: 3.98CX LogD: 3.89Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.59Np Likeness Score: -2.08
References 1. PubChem BioAssay data set,
