ID: ALA3798822

Max Phase: Preclinical

Molecular Formula: C7H14O4

Molecular Weight: 162.18

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C7H14O4/c1-3-5(8)7(10)6(9)4(2)11-3/h3-10H,1-2H3/t3-,4+,5-,6-,7+/m1/s1

Standard InChI Key:  DVZKNXRZLVIBOY-BIVRFLNRSA-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: 162.18

Molecular Weight (Monoisotopic): 162.0892

AlogP: -1.12

#Rotatable Bonds: 0

Polar Surface Area: 69.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.65

CX Basic pKa:

CX LogP: -1.10

CX LogD: -1.10

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.42

Np Likeness Score: 1.66

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