ID: ALA5172638

Max Phase: Preclinical

Molecular Formula: C14H11ClN2O4

Molecular Weight: 306.71

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(O)c1

Standard InChI:  InChI=1S/C14H11ClN2O4/c1-8-2-4-10(13(18)6-8)14(19)16-12-5-3-9(17(20)21)7-11(12)15/h2-7,18H,1H3,(H,16,19)

Standard InChI Key:  BRQIKYQLITUJMA-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: 306.71

Molecular Weight (Monoisotopic): 306.0407

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 92.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.53

CX Basic pKa:

CX LogP: 3.82

CX LogD: 3.58

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.70

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]

Source

Source(1):

• Scientific Literature