ID: ALA186002

Max Phase: Preclinical

Molecular Formula: C25H26Cl2N4O2

Molecular Weight: 412.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCn1ccnc1

Standard InChI:  InChI=1S/C25H24N4O2.2ClH/c30-24-20-9-3-2-8-19(20)23-22(24)18-7-1-4-10-21(18)25(31)29(23)15-6-12-26-11-5-14-28-16-13-27-17-28;;/h1-4,7-10,13,16-17,26H,5-6,11-12,14-15H2;2*1H

Standard InChI Key:  SWFWUYBAXWOUQJ-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: 412.49

Molecular Weight (Monoisotopic): 412.1899

AlogP: 3.48

#Rotatable Bonds: 8

Polar Surface Area: 68.92

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.23

CX LogP: 1.78

CX LogD: -0.95

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.51

References

1. Nagarajan M, Morrell A, Fort BC, Meckley MR, Antony S, Kohlhagen G, Pommier Y, Cushman M..  (2004)  Synthesis and anticancer activity of simplified indenoisoquinoline topoisomerase I inhibitors lacking substituents on the aromatic rings.,  47  (23): [PMID:15509164] [10.1021/jm040025z]

Source

Source(1):

• Scientific Literature