The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
SID57261108 ID: ALA1516451
Chembl Id: CHEMBL1516451
PubChem CID: 2562920
Max Phase: Preclinical
Molecular Formula: C16H15N3O4S
Molecular Weight: 345.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2nc(NC(=O)CCNC(=O)c3ccco3)sc2c1
Standard InChI: InChI=1S/C16H15N3O4S/c1-22-10-4-5-11-13(9-10)24-16(18-11)19-14(20)6-7-17-15(21)12-3-2-8-23-12/h2-5,8-9H,6-7H2,1H3,(H,17,21)(H,18,19,20)
Standard InChI Key: NMFOTBZKTKKMAS-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: 345.38Molecular Weight (Monoisotopic): 345.0783AlogP: 2.66#Rotatable Bonds: 6Polar Surface Area: 93.46Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.93CX Basic pKa: ┄CX LogP: 1.92CX LogD: 1.82Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.72Np Likeness Score: -2.48
References 1. PubChem BioAssay data set,
