5-chloro-2-hydroxy-N-(4-nitrobenzyl)benzamide

ID: ALA4455519

Chembl Id: CHEMBL4455519

PubChem CID: 155524943

Max Phase: Preclinical

Molecular Formula: C14H11ClN2O4

Molecular Weight: 306.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C14H11ClN2O4/c15-10-3-6-13(18)12(7-10)14(19)16-8-9-1-4-11(5-2-9)17(20)21/h1-7,18H,8H2,(H,16,19)

Standard InChI Key:  GNBSPDLIMKGGTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4455519

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 306.71

Molecular Weight (Monoisotopic): 306.0407

AlogP: 2.88

#Rotatable Bonds: 4

Polar Surface Area: 92.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.66

CX Basic pKa: ┄

CX LogP: 3.66

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.54

References

1. Mook RA, Wang J, Ren XR, Piao H, Lyerly HK, Chen W..  (2019)  Identification of novel triazole inhibitors of Wnt/β-catenin signaling based on the Niclosamide chemotype.,  29  (2): [PMID:30551901] [10.1016/j.bmcl.2018.11.022]

2. Xu J, Berastegui-Cabrera J, Chen H, Pachón J, Zhou J, Sánchez-Céspedes J..  (2020)  Structure-Activity Relationship Studies on Diversified Salicylamide Derivatives as Potent Inhibitors of Human Adenovirus Infection.,  63  (6): [PMID:32045239] [10.1021/acs.jmedchem.9b01950]

Source

Source(1):

• Scientific Literature