N-(4-(5-aminopentyl)phenyl)-3-nitroacridin-9-amine

ID: ALA107264

Chembl Id: CHEMBL107264

PubChem CID: 44336872

Max Phase: Preclinical

Molecular Formula: C24H24N4O2

Molecular Weight: 400.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCCc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1

Standard InChI:  InChI=1S/C24H24N4O2/c25-15-5-1-2-6-17-9-11-18(12-10-17)26-24-20-7-3-4-8-22(20)27-23-16-19(28(29)30)13-14-21(23)24/h3-4,7-14,16H,1-2,5-6,15,25H2,(H,26,27)

Standard InChI Key:  CGCOKCCDWVGWCP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA107264

   N-[4-(5-aminopentyl)phenyl]-3-nitroacridin-9-amine

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: 400.48

Molecular Weight (Monoisotopic): 400.1899

AlogP: 5.71

#Rotatable Bonds: 8

Polar Surface Area: 94.08

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 5.63

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.17

Np Likeness Score: -0.72

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

Source(1):

• Scientific Literature