ID: ALA5179670

Max Phase: Preclinical

Molecular Formula: C13H9ClN2O3

Molecular Weight: 276.68

Representations

Canonical SMILES:  O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1

Standard InChI:  InChI=1S/C13H9ClN2O3/c14-11-8-10(16(18)19)6-7-12(11)15-13(17)9-4-2-1-3-5-9/h1-8H,(H,15,17)

Standard InChI Key:  BCTFYSXVHAFEGT-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: 276.68

Molecular Weight (Monoisotopic): 276.0302

AlogP: 3.50

#Rotatable Bonds: 3

Polar Surface Area: 72.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -1.99

References

1. Juang YP, Chou YT, Lin RX, Ma HH, Chao TL, Jan JT, Chang SY, Liang PH..  (2022)  Design, synthesis and biological evaluations of niclosamide analogues against SARS-CoV-2.,  235  [PMID:35344901] [10.1016/j.ejmech.2022.114295]

2. Lu T, Zheng X, Mao F, Cao Q, Cao Q, Zhu J, Li X, Lan L, Li B, Li J..  (2022)  Novel niclosamide-derived adjuvants elevating the efficacy of polymyxin B against MDR Pseudomonas aeruginosa DK2.,  236  [PMID:35398731] [10.1016/j.ejmech.2022.114318]

Source

Source(1):

• Scientific Literature