ID: ALA1684623

Max Phase: Preclinical

Molecular Formula: C22H21N3O

Molecular Weight: 343.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCCN(c2nc3c(c4ccccc24)C(=O)c2ccccc2-3)CC1

Standard InChI:  InChI=1S/C22H21N3O/c1-24-11-6-12-25(14-13-24)22-18-10-5-2-7-15(18)19-20(23-22)16-8-3-4-9-17(16)21(19)26/h2-5,7-10H,6,11-14H2,1H3

Standard InChI Key:  ZZQVDMATRWQNJM-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

Properties

Molecular Weight: 343.43

Molecular Weight (Monoisotopic): 343.1685

AlogP: 3.59

#Rotatable Bonds: 1

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.13

CX LogP: 3.87

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -0.63

References

1. Khadka DB, Le QM, Yang SH, Van HT, Le TN, Cho SH, Kwon Y, Lee KT, Lee ES, Cho WJ..  (2011)  Design, synthesis and docking study of 5-amino substituted indeno[1,2-c]isoquinolines as novel topoisomerase I inhibitors.,  19  (6): [PMID:21353568] [10.1016/j.bmc.2011.01.064]

Source

Source(1):

• Scientific Literature