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N-[4-(3-Chloro-6-methoxy-acridin-9-ylamino)-phenyl]-methanesulfonamide ID: ALA106234
Chembl Id: CHEMBL106234
PubChem CID: 12999191
Max Phase: Preclinical
Molecular Formula: C21H18ClN3O3S
Molecular Weight: 427.91
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(Cl)cc3nc2c1
Standard InChI: InChI=1S/C21H18ClN3O3S/c1-28-16-8-10-18-20(12-16)24-19-11-13(22)3-9-17(19)21(18)23-14-4-6-15(7-5-14)25-29(2,26)27/h3-12,25H,1-2H3,(H,23,24)
Standard InChI Key: HNFQVCGTDFCEJQ-UHFFFAOYSA-N
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: 427.91Molecular Weight (Monoisotopic): 427.0757AlogP: 5.17#Rotatable Bonds: 5Polar Surface Area: 80.32Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.40CX Basic pKa: 7.74CX LogP: 3.77CX LogD: 3.28Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.43Np Likeness Score: -1.11
References 1. Denny WA, Cain BF, Atwell GJ, Hansch C, Panthananickal A, Leo A.. (1982) Potential antitumor agents. 36. Quantitative relationships between experimental antitumor activity, toxicity, and structure for the general class of 9-anilinoacridine antitumor agents., 25 (3): [PMID:7069706 ] [10.1021/jm00345a015 ]