ID: ALA2348122

Max Phase: Preclinical

Molecular Formula: C14H9Cl2NO4

Molecular Weight: 326.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1

Standard InChI:  InChI=1S/C14H9Cl2NO4/c15-8-2-4-12(18)9(6-8)13(19)17-11-3-1-7(14(20)21)5-10(11)16/h1-6,18H,(H,17,19)(H,20,21)

Standard InChI Key:  GFOJOCINFDWDMH-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: 326.14

Molecular Weight (Monoisotopic): 324.9909

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 86.63

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.00

CX Basic pKa:

CX LogP: 3.63

CX LogD: 0.16

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.30

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