phenyl 2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate

ID: ALA5283119

Chembl Id: CHEMBL5283119

Max Phase: Preclinical

Molecular Formula: C19H12N4O5

Molecular Weight: 376.33

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccccc1)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12

Standard InChI:  InChI=1S/C19H12N4O5/c24-19(27-12-6-2-1-3-7-12)13-8-4-5-9-14(13)20-15-10-11-16(23(25)26)18-17(15)21-28-22-18/h1-11,20H

Standard InChI Key:  KUAJFCQGVVCOIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283119

   ---

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

Calculated Properties

Molecular Weight: 376.33

Molecular Weight (Monoisotopic): 376.0808

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 120.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: ┄

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.24

Np Likeness Score: -1.35

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature