ID: ALA3357560

Max Phase: Preclinical

Molecular Formula: C7H6O3

Molecular Weight: 138.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(O)ccccc1O

Standard InChI:  InChI=1S/C7H6O3/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,8,9,10)

Standard InChI Key:  ABNPYUDYGCGOTK-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 138.12

Molecular Weight (Monoisotopic): 138.0317

AlogP: 0.46

#Rotatable Bonds: 0

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.10

CX Basic pKa:

CX LogP: 0.84

CX LogD: 0.84

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.55

Np Likeness Score: 0.35

References

1. Hirsch DR, Cox G, D'Erasmo MP, Shakya T, Meck C, Mohd N, Wright GD, Murelli RP..  (2014)  Inhibition of the ANT(2")-Ia resistance enzyme and rescue of aminoglycoside antibiotic activity by synthetic α-hydroxytropolones.,  24  (21): [PMID:25283553] [10.1016/j.bmcl.2014.09.037]

2. Meck C, D'Erasmo MP, Hirsch DR, Murelli RP..  (2014)  The biology and synthesis of α-hydroxytropolones.,  5  (7): [PMID:25089179] [10.1039/c4md00055b]

3. Credille CV, Dick BL, Morrison CN, Stokes RW, Adamek RN, Wu NC, Wilson IA, Cohen SM..  (2018)  Structure-Activity Relationships in Metal-Binding Pharmacophores for Influenza Endonuclease.,  61  (22): [PMID:30351002] [10.1021/acs.jmedchem.8b01363]

Source

Source(1):

• Scientific Literature