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ID: ALA1343129
Max Phase: Preclinical
Molecular Formula: C17H15ClN2O3
Molecular Weight: 330.77
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1OC
Standard InChI: InChI=1S/C17H15ClN2O3/c1-21-14-8-5-12(10-15(14)22-2)17-19-16(20-23-17)9-11-3-6-13(18)7-4-11/h3-8,10H,9H2,1-2H3
Standard InChI Key: SXAMNHNOVZQXKL-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: 330.77Molecular Weight (Monoisotopic): 330.0771AlogP: 4.00#Rotatable Bonds: 5Polar Surface Area: 57.38Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 4.34CX LogD: 4.34Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.71Np Likeness Score: -1.25
References 1. PubChem BioAssay data set, 2. Zhang Q, Fan Z, Zhang L, You Q, Wang L.. (2021) Strategies for Targeting Serine/Threonine Protein Phosphatases with Small Molecules in Cancer., 64 (13.0): [PMID:34156850 ] [10.1021/acs.jmedchem.1c00631 ]
