1-[4-(Acridin-9-ylamino)-phenyl]-3-[4-(5-amino-pentyl)-phenyl]-urea dihydrochloride

ID: ALA1204333

Chembl Id: CHEMBL1204333

PubChem CID: 52944145

Max Phase: Preclinical

Molecular Formula: C31H33Cl2N5O

Molecular Weight: 489.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.NCCCCCc1ccc(NC(=O)Nc2ccc(N=c3c4ccccc4[nH]c4ccccc34)cc2)cc1

Standard InChI:  InChI=1S/C31H31N5O.2ClH/c32-21-7-1-2-8-22-13-15-24(16-14-22)34-31(37)35-25-19-17-23(18-20-25)33-30-26-9-3-5-11-28(26)36-29-12-6-4-10-27(29)30;;/h3-6,9-20H,1-2,7-8,21,32H2,(H,33,36)(H2,34,35,37);2*1H

Standard InChI Key:  OXIWFWFCHUDCEG-UHFFFAOYSA-N

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: 489.62

Molecular Weight (Monoisotopic): 489.2529

AlogP: 6.87

#Rotatable Bonds: 8

Polar Surface Area: 95.30

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa: 10.19

CX LogP: 6.80

CX LogD: 4.35

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.48

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