ID: ALA3797852

Max Phase: Preclinical

Molecular Formula: C17H27NO8S

Molecular Weight: 405.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1O[C@H]([C@@H](O)CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C17H27NO8S/c1-8-5-9(2)16(10(3)6-8)27(23,24)18-7-11(19)15-13(21)12(20)14(22)17(25-4)26-15/h5-6,11-15,17-22H,7H2,1-4H3/t11-,12-,13-,14-,15+,17-/m0/s1

Standard InChI Key:  PYUNBLYZSIWBJL-HPEALNBZSA-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: 405.47

Molecular Weight (Monoisotopic): 405.1457

AlogP: -1.29

#Rotatable Bonds: 6

Polar Surface Area: 145.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.80

CX Basic pKa:

CX LogP: -0.06

CX LogD: -0.06

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: 0.41

References

1. Beshr G, Sommer R, Hauck D, Siebert DCB, Hofmann A, Imberty A, Titz A.  (2016)  Development of a competitive binding assay for the Burkholderia cenocepacia lectin BC2L-A and structure activity relationship of natural and synthetic inhibitors,  7  (3): [10.1039/C5MD00557D]

2. Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A..  (2016)  Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections.,  59  (13): [PMID:26804741] [10.1021/acs.jmedchem.5b01698]

Source

Source(1):

• Scientific Literature