ID: ALA2088175

Max Phase: Preclinical

Molecular Formula: C13H7ClN4O4

Molecular Weight: 318.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(Nc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C13H7ClN4O4/c14-10-5-11(13(18(21)22)6-12(10)17(19)20)16-9-3-1-8(7-15)2-4-9/h1-6,16H

Standard InChI Key:  DBHPWAUUHYNUMT-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: 318.68

Molecular Weight (Monoisotopic): 318.0156

AlogP: 3.77

#Rotatable Bonds: 4

Polar Surface Area: 122.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.04

CX Basic pKa:

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.78

References

1. Wang XF, Tian XT, Ohkoshi E, Qin B, Liu YN, Wu PC, Hour MJ, Hung HY, Qian K, Huang R, Bastow KF, Janzen WP, Jin J, Morris-Natschke SL, Lee KH, Xie L..  (2012)  Design and synthesis of diarylamines and diarylethers as cytotoxic antitumor agents.,  22  (19): [PMID:22932313] [10.1016/j.bmcl.2012.08.014]

Source

Source(1):

• Scientific Literature