4-(Acridin-9-ylamino)-3-methyl-benzoic acid

ID: ALA106324

Chembl Id: CHEMBL106324

Cas Number: 64894-84-4

PubChem CID: 149231

Max Phase: Preclinical

Molecular Formula: C21H16N2O2

Molecular Weight: 328.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)O)ccc1Nc1c2ccccc2nc2ccccc12

Standard InChI:  InChI=1S/C21H16N2O2/c1-13-12-14(21(24)25)10-11-17(13)23-20-15-6-2-4-8-18(15)22-19-9-5-3-7-16(19)20/h2-12H,1H3,(H,22,23)(H,24,25)

Standard InChI Key:  KPZKWHCNCCPJEM-UHFFFAOYSA-N

Alternative Forms

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: 328.37Molecular Weight (Monoisotopic): 328.1212AlogP: 5.14#Rotatable Bonds: 3
Polar Surface Area: 62.22Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.63CX Basic pKa: 8.50CX LogP: 3.18CX LogD: 3.16
Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.51Np Likeness Score: -0.77

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]
2. Henry DR, Jurs PC, Denny WA..  (1982)  Structure-antitumor activity relationships of 9-anilinoacridines using pattern recognition.,  25  (8): [PMID:7120279] [10.1021/jm00350a004]
3. Denny WA, Atwell GJ, Cain BF..  (1978)  Potential antitumor agents. 26. Anionic congeners of the 9-anilinoacridines.,  21  (1): [PMID:619148] [10.1021/jm00199a002]

Source