ID: ALA512926

Max Phase: Preclinical

Molecular Formula: C18H15NO5S

Molecular Weight: 357.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1

Standard InChI:  InChI=1S/C18H15NO5S/c1-11(20)19-12-6-8-13(9-7-12)25(23,24)17-10-16(21)14-4-2-3-5-15(14)18(17)22/h2-10,21-22H,1H3,(H,19,20)

Standard InChI Key:  SMPMCULEFKQGJW-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: 357.39

Molecular Weight (Monoisotopic): 357.0671

AlogP: 3.04

#Rotatable Bonds: 3

Polar Surface Area: 103.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.96

CX Basic pKa:

CX LogP: 3.20

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -0.83

References

1. Alhamadsheh MM, Waters NC, Sachdeva S, Lee P, Reynolds KA..  (2008)  Synthesis and biological evaluation of novel sulfonyl-naphthalene-1,4-diols as FabH inhibitors.,  18  (24): [PMID:18996691] [10.1016/j.bmcl.2008.10.097]

Source

Source(1):

• Scientific Literature