4-[(3-(4-methyl-1-piperazinyl))propyloxy]phenyl-1H-anthra-[1,2-d]imidazole-6,11-dione

ID: ALA227493

Chembl Id: CHEMBL227493

PubChem CID: 16659182

Max Phase: Preclinical

Molecular Formula: C29H28N4O3

Molecular Weight: 480.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCOc2ccc(-c3nc4ccc5c(c4[nH]3)C(=O)c3ccccc3C5=O)cc2)CC1

Standard InChI:  InChI=1S/C29H28N4O3/c1-32-14-16-33(17-15-32)13-4-18-36-20-9-7-19(8-10-20)29-30-24-12-11-23-25(26(24)31-29)28(35)22-6-3-2-5-21(22)27(23)34/h2-3,5-12H,4,13-18H2,1H3,(H,30,31)

Standard InChI Key:  QWYGPEJFVZAZNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA227493

   2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

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: 480.57

Molecular Weight (Monoisotopic): 480.2161

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 78.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.04

CX Basic pKa: 8.05

CX LogP: 3.69

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.65

References

1. Chaudhuri P, Majumder HK, Bhattacharya S..  (2007)  Synthesis, DNA binding, and Leishmania topoisomerase inhibition activities of a novel series of anthra[1,2-d]imidazole-6,11-dione derivatives.,  50  (10): [PMID:17444624] [10.1021/jm0610604]

Source

Source(1):

• Scientific Literature