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SID47203296 ID: ALA1449049
Chembl Id: CHEMBL1449049
Cas Number: 6558-36-7
PubChem CID: 802148
Max Phase: Preclinical
Molecular Formula: C10H10N2OS
Molecular Weight: 206.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NC1=NCCS1)c1ccccc1
Standard InChI: InChI=1S/C10H10N2OS/c13-9(8-4-2-1-3-5-8)12-10-11-6-7-14-10/h1-5H,6-7H2,(H,11,12,13)
Standard InChI Key: PCGUVSMZEIQKDI-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: 206.27Molecular Weight (Monoisotopic): 206.0514AlogP: 1.52#Rotatable Bonds: 1Polar Surface Area: 41.46Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 12.60CX Basic pKa: 5.40CX LogP: 1.99CX LogD: 1.99Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.76Np Likeness Score: -1.48
References 1. PubChem BioAssay data set, 2. Bucio-Cano A, Reyes-Arellano A, Correa-Basurto J, Bello M, Torres-Jaramillo J, Salgado-Zamora H, Curiel-Quesada E, Peralta-Cruz J, Avila-Sorrosa A.. (2015) Targeting quorum sensing by designing azoline derivatives to inhibit the N-hexanoyl homoserine lactone-receptor CviR: Synthesis as well as biological and theoretical evaluations., 23 (24): [PMID:26654469 ] [10.1016/j.bmc.2015.10.046 ]
