ID: ALA53091

Max Phase: Preclinical

Molecular Formula: C16H17N3O6S

Molecular Weight: 379.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)NO

Standard InChI:  InChI=1S/C16H17N3O6S/c20-16(17-21)11-18(10-13-6-8-15(9-7-13)19(22)23)26(24,25)12-14-4-2-1-3-5-14/h1-9,21H,10-12H2,(H,17,20)

Standard InChI Key:  YTZCQIFAVXLXHV-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: 379.39

Molecular Weight (Monoisotopic): 379.0838

AlogP: 1.43

#Rotatable Bonds: 8

Polar Surface Area: 129.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.74

CX Basic pKa:

CX LogP: 1.12

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -1.47

References

1. Scozzafava A, Supuran CT..  (2000)  Protease inhibitors: synthesis of potent bacterial collagenase and matrix metalloproteinase inhibitors incorporating N-4-nitrobenzylsulfonylglycine hydroxamate moieties.,  43  (9): [PMID:10794702] [10.1021/jm990594k]

Source

Source(1):

• Scientific Literature