ID: ALA185449

Max Phase: Preclinical

Molecular Formula: C20H17N3O7S

Molecular Weight: 443.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C20H17N3O7S/c1-29-15-5-7-16(8-6-15)30-19-11-4-14(23(25)26)12-18(19)20(24)22-13-2-9-17(10-3-13)31(21,27)28/h2-12H,1H3,(H,22,24)(H2,21,27,28)

Standard InChI Key:  DAUFZPZNKSHRSS-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: 443.44

Molecular Weight (Monoisotopic): 443.0787

AlogP: 3.30

#Rotatable Bonds: 7

Polar Surface Area: 150.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.26

CX Basic pKa:

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.57

References

1. Nielsen FE, Jacobsen P, Worsaae A, Arkhammar PO, Wahl P, Bondo Hansen J..  (2004)  2-(4-Methoxyphenoxy)-5-nitro-N-(4-sulfamoylphenyl)benzamide activates Kir6.2/SUR1 K(ATP) channels.,  14  (23): [PMID:15501029] [10.1016/j.bmcl.2004.09.057]

2. Moro WB, Yang Z, Kane TA, Brouillette CG, Brouillette WJ..  (2009)  Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs).,  19  (7): [PMID:19249205] [10.1016/j.bmcl.2009.02.034]

Source

Source(1):

• Scientific Literature