Butane-1-sulfonic acid [4-(acridin-9-ylamino)-3-methoxy-phenyl]-amide

ID: ALA107621

Chembl Id: CHEMBL107621

Cas Number: 59988-04-4

PubChem CID: 43156

Max Phase: Preclinical

Molecular Formula: C24H25N3O3S

Molecular Weight: 435.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1

Standard InChI:  InChI=1S/C24H25N3O3S/c1-3-4-15-31(28,29)27-17-13-14-22(23(16-17)30-2)26-24-18-9-5-7-11-20(18)25-21-12-8-6-10-19(21)24/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,26)

Standard InChI Key:  VIUFFRIXTDUOPP-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: 435.55Molecular Weight (Monoisotopic): 435.1617AlogP: 5.68#Rotatable Bonds: 8
Polar Surface Area: 80.32Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.97CX Basic pKa: 8.45CX LogP: 4.64CX LogD: 3.64
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.35Np Likeness Score: -1.18

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