ID: ALA433966

Max Phase: Preclinical

Molecular Formula: C19H12Cl2N2O5

Molecular Weight: 419.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)ccc1Cl

Standard InChI:  InChI=1S/C19H12Cl2N2O5/c20-15-4-1-10(7-13(15)18(24)25)17-6-3-12(28-17)9-22-23-11-2-5-16(21)14(8-11)19(26)27/h1-9,23H,(H,24,25)(H,26,27)/b22-9+

Standard InChI Key:  OEYULIWTDFITKX-LSFURLLWSA-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: 419.22

Molecular Weight (Monoisotopic): 418.0123

AlogP: 5.10

#Rotatable Bonds: 6

Polar Surface Area: 112.13

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.91

CX Basic pKa: 1.92

CX LogP: 4.61

CX LogD: -1.84

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -1.24

References

1. Markowitz J, Chen I, Gitti R, Baldisseri DM, Pan Y, Udan R, Carrier F, MacKerell AD, Weber DJ..  (2004)  Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.,  47  (21): [PMID:15456252] [10.1021/jm0497038]

2. Dou X, Sun Q, Xu G, Liu Y, Zhang C, Wang B, Lu Y, Guo Z, Su L, Huo T, Zhao X, Wang C, Yu Z, Song S, Zhang L, Liu Z, Lai L, Jiao N..  (2022)  Discovery of 2-(furan-2-ylmethylene)hydrazine-1-carbothioamide derivatives as novel inhibitors of SARS-CoV-2 main protease.,  238  [PMID:35688005] [10.1016/j.ejmech.2022.114508]

Source

Source(1):

• Scientific Literature