ID: ALA1222151

Max Phase: Preclinical

Molecular Formula: C14H28O6

Molecular Weight: 292.37

Molecule Type: Small molecule

Representations

Synonyms (1): Octyl Beta-D-Galactoside
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1

Standard InChI Key:  HEGSGKPQLMEBJL-MBJXGIAVSA-N

Molecule Features

Natural Product: Yes

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: 292.37

Molecular Weight (Monoisotopic): 292.1886

AlogP: 0.16

#Rotatable Bonds: 9

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 0.81

CX LogD: 0.81

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.45

Np Likeness Score: 1.81

References

1. Lairson LL, Watts AG, Wakarchuk WW, Withers SG..  (2006)  Using substrate engineering to harness enzymatic promiscuity and expand biological catalysis.,  2  (12): [PMID:17057723] [10.1038/nchembio828]

2. Campo VL, Sesti-Costa R, Carneiro ZA, Silva JS, Schenkman S, Carvalho I..  (2012)  Design, synthesis and the effect of 1,2,3-triazole sialylmimetic neoglycoconjugates on Trypanosoma cruzi and its cell surface trans-sialidase.,  20  (1): [PMID:22154559] [10.1016/j.bmc.2011.11.022]

Source

Source(1):

• Scientific Literature