ID: ALA2441151

Max Phase: Preclinical

Molecular Formula: C17H12N2O4

Molecular Weight: 308.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1O

Standard InChI:  InChI=1S/C17H12N2O4/c20-16-12-6-2-1-5-11(12)9-10-13(16)17(21)18-14-7-3-4-8-15(14)19(22)23/h1-10,20H,(H,18,21)

Standard InChI Key:  YBNPSJLQCNCCMD-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: 308.29

Molecular Weight (Monoisotopic): 308.0797

AlogP: 3.71

#Rotatable Bonds: 3

Polar Surface Area: 92.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.79

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.20

References

1. Gonec T, Kos J, Zadrazilova I, Pesko M, Keltosova S, Tengler J, Bobal P, Kollar P, Cizek A, Kralova K, Jampilek J..  (2013)  Antimycobacterial and herbicidal activity of ring-substituted 1-hydroxynaphthalene-2-carboxanilides.,  21  (21): [PMID:24075143] [10.1016/j.bmc.2013.08.030]

2. Dubey SK, Singh AK, Singh H, Sharma S, Iyer RN, Katiyar JC, Goel P, Sen AB..  (1978)  Synthesis of substituted 1-hydroxy-2-naphthanilides as potential cestodicidal agents.,  21  (11): [PMID:722724] [10.1021/jm00209a020]

Source

Source(1):

• Scientific Literature