ID: ALA5205285

Max Phase: Preclinical

Molecular Formula: C16H8N2O3

Molecular Weight: 276.25

Representations

Canonical SMILES:  O=C1c2ccccc2-c2ccc([N+](=O)[O-])c3ccnc1c23

Standard InChI:  InChI=1S/C16H8N2O3/c19-16-11-4-2-1-3-9(11)10-5-6-13(18(20)21)12-7-8-17-15(16)14(10)12/h1-8H

Standard InChI Key:  TTYSNERCQNXUTI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 276.25

Molecular Weight (Monoisotopic): 276.0535

AlogP: 3.35

#Rotatable Bonds: 1

Polar Surface Area: 73.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.93

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.39

Np Likeness Score: -0.19

References

1. Liao LS, Tan LJ, Chen Y, Yang QY, Choudhary MI, Pan YM, Tang HT, Su GF, Liang H, Chen ZF..  (2022)  One-pot synthesis of oxoaporphines as potent antitumor agents and investigation of their mechanisms of actions.,  231  [PMID:35092899] [10.1016/j.ejmech.2022.114141]

Source

Source(1):

• Scientific Literature