ID: ALA3590184

Max Phase: Preclinical

Molecular Formula: C16H18O5S

Molecular Weight: 322.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H18O5S/c17-8-12-13(18)14(19)15(20)16(21-12)22-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16+/m1/s1

Standard InChI Key:  UTPJJZURVZIAID-CWVYHPPDSA-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: 322.38

Molecular Weight (Monoisotopic): 322.0875

AlogP: 0.73

#Rotatable Bonds: 3

Polar Surface Area: 90.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.47

CX Basic pKa:

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: 0.54

References

1. Pera NP, Pieters RJ.  (2014)  Towards bacterial adhesion-based therapeutics and detection methods,  5  (8): [10.1039/C3MD00346A]

2. Singh K, Kulkarni SS..  (2022)  Small Carbohydrate Derivatives as Potent Antibiofilm Agents.,  65  (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039]

3. 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