ID: ALA2348120

Max Phase: Preclinical

Molecular Formula: C13H8Cl2N2O3

Molecular Weight: 311.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C13H8Cl2N2O3/c14-9-3-1-2-8(6-9)13(18)16-12-5-4-10(17(19)20)7-11(12)15/h1-7H,(H,16,18)

Standard InChI Key:  BLKPJGYOCAITEI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 311.12

Molecular Weight (Monoisotopic): 309.9912

AlogP: 4.15

#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: 4.21

CX LogD: 4.21

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -2.24

References

1. Mook RA, Chen M, Lu J, Barak LS, Lyerly HK, Chen W..  (2013)  Small molecule modulators of Wnt/β-catenin signaling.,  23  (7): [PMID:23453073] [10.1016/j.bmcl.2013.01.101]

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