ID: ALA1159550

Max Phase: Preclinical

Molecular Formula: C6H11BrO5

Molecular Weight: 243.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1O[C@@H](CBr)[C@@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C6H11BrO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1H2/t2-,3+,4+,5-,6?/m0/s1

Standard InChI Key:  HMQFPHZJIMIFTL-DHVFOXMCSA-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: 243.05

Molecular Weight (Monoisotopic): 241.9790

AlogP: -1.82

#Rotatable Bonds: 1

Polar Surface Area: 90.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.30

CX Basic pKa:

CX LogP: -1.39

CX LogD: -1.39

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.41

Np Likeness Score: 2.06

References

1. Sufrin JR, Bernacki RJ, Morin MJ, Korytnyk W..  (1980)  Halogenated L-fucose and D-galactose analogues: synthesis and metabolic effects.,  23  (2): [PMID:7359528] [10.1021/jm00176a008]

2. May JA, Sartorelli AC..  (1979)  Synthesis and biological activity of potential antimetabolites of L-fucose.,  22  (8): [PMID:573800] [10.1021/jm00194a017]

Source

Source(1):

• Scientific Literature