ID: ALA4453100

Max Phase: Preclinical

Molecular Formula: C11H17NO7S2

Molecular Weight: 339.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C11H17NO7S2/c1-18-11-10(15)9(14)8(13)6(19-11)5-12-21(16,17)7-3-2-4-20-7/h2-4,6,8-15H,5H2,1H3/t6-,8-,9+,10+,11+/m1/s1

Standard InChI Key:  QIKMMTNVVAMVKN-OLSRCRKSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 339.39

Molecular Weight (Monoisotopic): 339.0446

AlogP: -1.52

#Rotatable Bonds: 5

Polar Surface Area: 125.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.79

CX Basic pKa:

CX LogP: -1.02

CX LogD: -1.04

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: -0.24

References

1. Sommer R, Rox K, Wagner S, Hauck D, Henrikus SS, Newsad S, Arnold T, Ryckmans T, Brönstrup M, Imberty A, Varrot A, Hartmann RW, Titz A..  (2019)  Anti-biofilm Agents against Pseudomonas aeruginosa: A Structure-Activity Relationship Study of C-Glycosidic LecB Inhibitors.,  62  (20): [PMID:31553873] [10.1021/acs.jmedchem.9b01120]

Source

Source(1):

• Scientific Literature