ID: ALA4563718

Max Phase: Preclinical

Molecular Formula: C12H8Cl2N2O2

Molecular Weight: 283.11

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccncc1Cl)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C12H8Cl2N2O2/c13-7-1-2-11(17)8(5-7)12(18)16-10-3-4-15-6-9(10)14/h1-6,17H,(H,15,16,18)

Standard InChI Key:  SCTFDGZIOQDFCD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 283.11

Molecular Weight (Monoisotopic): 281.9963

AlogP: 3.35

#Rotatable Bonds: 2

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.39

CX Basic pKa: 4.02

CX LogP: 2.75

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -1.54

References

1.  (2013)  2-hydroxyarylamide derivative or pharmaceutically acceptable salt thereof, preparation method thereof, and pharmaceutical composition for preventing or treating cancer containing same as active ingredient, 

2.  (2014)  2-hydroxyarylamide derivative or pharmaceutically acceptable salt thereof, preparation method thereof, and pharmaceutical composition for preventing or treating cancer containing same as active ingredient, 

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
• Patent Bioactivity Data