ID: ALA5205412

Max Phase: Preclinical

Molecular Formula: C13H7Cl2NO5

Molecular Weight: 328.11

Representations

Canonical SMILES:  O=C(c1cc(Cl)cc(Cl)c1)c1cc(O)c(O)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C13H7Cl2NO5/c14-8-1-6(2-9(15)5-8)12(18)7-3-10(16(20)21)13(19)11(17)4-7/h1-5,17,19H

Standard InChI Key:  OPBSJUJWRQTSIL-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: 328.11

Molecular Weight (Monoisotopic): 326.9701

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 100.67

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.58

CX Basic pKa:

CX LogP: 3.97

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.39

Np Likeness Score: -0.64

References

1. Pinheiro F, Pallarès I, Peccati F, Sánchez-Morales A, Varejão N, Bezerra F, Ortega-Alarcon D, Gonzalez D, Osorio M, Navarro S, Velázquez-Campoy A, Almeida MR, Reverter D, Busqué F, Alibés R, Sodupe M, Ventura S..  (2022)  Development of a Highly Potent Transthyretin Amyloidogenesis Inhibitor: Design, Synthesis, and Evaluation.,  65  (21.0): [PMID:36306808] [10.1021/acs.jmedchem.2c01195]

Source

Source(1):

• Scientific Literature