ID: ALA2088178

Max Phase: Preclinical

Molecular Formula: C12H9ClN2O4

Molecular Weight: 280.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Oc2nc(Cl)ccc2[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C12H9ClN2O4/c1-18-8-2-4-9(5-3-8)19-12-10(15(16)17)6-7-11(13)14-12/h2-7H,1H3

Standard InChI Key:  IPZJMCGPCSSZJS-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: 280.67

Molecular Weight (Monoisotopic): 280.0251

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 74.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.49

Np Likeness Score: -1.18

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