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

ID: ALA5282390

Chembl Id: CHEMBL5282390

Max Phase: Preclinical

Molecular Formula: C19H12N4O5

Molecular Weight: 376.33

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2ccccc2Nc2ccc([N+](=O)[O-])c3nonc23)cc1

Standard InChI:  InChI=1S/C19H12N4O5/c24-19(25)12-7-5-11(6-8-12)13-3-1-2-4-14(13)20-15-9-10-16(23(26)27)18-17(15)21-28-22-18/h1-10,20H,(H,24,25)

Standard InChI Key:  XFHDPHXDSBCQGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282390

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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: 4.24

#Rotatable Bonds: 5

Polar Surface Area: 131.39

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.05

CX Basic pKa: ┄

CX LogP: 4.01

CX LogD: 0.88

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.13

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