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ID: ALA203946
Max Phase: Preclinical
Molecular Formula: C15H12N2O2S
Molecular Weight: 284.34
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(NCc1cccs1)C(=O)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C15H12N2O2S/c18-14(15(19)17-8-10-4-3-7-20-10)12-9-16-13-6-2-1-5-11(12)13/h1-7,9,16H,8H2,(H,17,19)
Standard InChI Key: HKLYSMOJETWKPG-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: 284.34Molecular Weight (Monoisotopic): 284.0619AlogP: 2.73#Rotatable Bonds: 4Polar Surface Area: 61.96Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.93CX Basic pKa: CX LogP: 2.64CX LogD: 2.64Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.57Np Likeness Score: -1.59
References 1. Primofiore G, Da Settimo F, Marini AM, Taliani S, La Motta C, Simorini F, Novellino E, Greco G, Cosimelli B, Ehlardo M, Sala A, Besnard F, Montali M, Martini C.. (2006) Refinement of the benzodiazepine receptor site topology by structure-activity relationships of new N-(heteroarylmethyl)indol-3-ylglyoxylamides., 49 (8): [PMID:16610792 ] [10.1021/jm0511841 ] 2. PubChem BioAssay data set,
