N-[3-Methoxy-4-(4-methyl-acridin-9-ylamino)-phenyl]-N-propionyl-methanesulfonamide

ID: ALA107010

Chembl Id: CHEMBL107010

PubChem CID: 44336625

Max Phase: Preclinical

Molecular Formula: C25H25N3O4S

Molecular Weight: 463.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)N(c1ccc(Nc2c3ccccc3nc3c(C)cccc23)c(OC)c1)S(C)(=O)=O

Standard InChI:  InChI=1S/C25H25N3O4S/c1-5-23(29)28(33(4,30)31)17-13-14-21(22(15-17)32-3)27-25-18-10-6-7-12-20(18)26-24-16(2)9-8-11-19(24)25/h6-15H,5H2,1-4H3,(H,26,27)

Standard InChI Key:  UJGIHJZSCMQKOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA107010

   N-[3-methoxy-4-[(4-methylacridin-9-yl)amino]phenyl]-N-methylsulfonylpropanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 463.56

Molecular Weight (Monoisotopic): 463.1566

AlogP: 5.15

#Rotatable Bonds: 6

Polar Surface Area: 88.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 4.36

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.16

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. Atwell GJ, Cain BF, Denny WA..  (1977)  Potential antitumor agents. 22. Latentiated congeners of the 4'-(9-acridinylamino)methanesulfonanilides.,  20  (4): [PMID:850238] [10.1021/jm00214a012]

Source

Source(1):

• Scientific Literature