ID: ALA1899857

Max Phase: Preclinical

Molecular Formula: C14H10Cl2N2O4

Molecular Weight: 341.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl

Standard InChI:  InChI=1S/C14H10Cl2N2O4/c1-22-13-5-2-8(15)6-10(13)14(19)17-12-4-3-9(18(20)21)7-11(12)16/h2-7H,1H3,(H,17,19)

Standard InChI Key:  BXYJUWMZQVVFSH-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: 341.15

Molecular Weight (Monoisotopic): 340.0018

AlogP: 4.16

#Rotatable Bonds: 4

Polar Surface Area: 81.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.98

CX Basic pKa:

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -1.97

References

1. PubChem BioAssay data set, 

2. 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]

3. Shamim K, Xu M, Hu X, Lee EM, Lu X, Huang R, Shah P, Xu X, Chen CZ, Shen M, Guo H, Chen L, Itkin Z, Eastman RT, Shinn P, Klumpp-Thomas C, Michael S, Simeonov A, Lo DC, Ming GL, Song H, Tang H, Zheng W, Huang W..  (2021)  Application of niclosamide and analogs as small molecule inhibitors of Zika virus and SARS-CoV-2 infection.,  40  [PMID:33689873] [10.1016/j.bmcl.2021.127906]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays