ID: ALA2269786

Max Phase: Preclinical

Molecular Formula: C14H13NO4S

Molecular Weight: 291.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=S)c2ccc(O)cc2O)cc1O

Standard InChI:  InChI=1S/C14H13NO4S/c1-19-13-5-2-8(6-12(13)18)15-14(20)10-4-3-9(16)7-11(10)17/h2-7,16-18H,1H3,(H,15,20)

Standard InChI Key:  WNLMSMQKFPWBJD-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: 291.33

Molecular Weight (Monoisotopic): 291.0565

AlogP: 2.60

#Rotatable Bonds: 3

Polar Surface Area: 81.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.40

CX Basic pKa:

CX LogP: 2.89

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: -0.18

References

1. Niewiadomy A, Matysiak J, Fekner Z, Czeczko R.  (2006)  Synthesis, antifungal activity and SAR of N-substituted and N,N-disubstituted 2,4-dihydroxythiobenzamides,  31  (1): [10.1584/jpestics.31.14]

Source

Source(1):

• Scientific Literature