N-[4-(3-Iodo-5-methyl-acridin-9-ylamino)-phenyl]-methanesulfonamide

ID: ALA322699

Chembl Id: CHEMBL322699

PubChem CID: 12339967

Max Phase: Preclinical

Molecular Formula: C21H18IN3O2S

Molecular Weight: 503.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(I)cc3nc12

Standard InChI:  InChI=1S/C21H18IN3O2S/c1-13-4-3-5-18-20(13)24-19-12-14(22)6-11-17(19)21(18)23-15-7-9-16(10-8-15)25-28(2,26)27/h3-12,25H,1-2H3,(H,23,24)

Standard InChI Key:  GAMHSNVCSOOJGV-UHFFFAOYSA-N

Associated Targets(non-human)

L1210 (27553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus sp. (1192 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 503.37Molecular Weight (Monoisotopic): 503.0164AlogP: 5.42#Rotatable Bonds: 4
Polar Surface Area: 71.09Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.40CX Basic pKa: 7.76CX LogP: 4.76CX LogD: 4.27
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.29Np Likeness Score: -1.42

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]

Source