3,7-dimethyloct-2-ene-1,4,7-triol-1-Beta-D-glucopyranoside

ID: ALA4457836

Chembl Id: CHEMBL4457836

PubChem CID: 45783143

Max Phase: Preclinical

Molecular Formula: C16H30O8

Molecular Weight: 350.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CCC(C)(C)O

Standard InChI:  InChI=1S/C16H30O8/c1-9(10(18)4-6-16(2,3)22)5-7-23-15-14(21)13(20)12(19)11(8-17)24-15/h5,10-15,17-22H,4,6-8H2,1-3H3/b9-5+/t10?,11-,12-,13+,14-,15-/m1/s1

Standard InChI Key:  JLSRDVKMJLBROU-NVESZZMVSA-N

Alternative Forms

1. Parent:

   

   ALA4457836

   (2R,3R,4S,5S,6R)-2-[(E)-4,7-dihydroxy-3,7-dimethyloct-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 350.41

Molecular Weight (Monoisotopic): 350.1941

AlogP: -1.34

#Rotatable Bonds: 8

Polar Surface Area: 139.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: -1.56

CX LogD: -1.56

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.30

Np Likeness Score: 2.58

References

1.  (2017)  Synaptojanin-2 inhibitors for use in the treatment of cancer, 

2.  (2015)  Synaptojanin-2 inhibitors and uses thereof, 

3.  (2017)  Methods of preventing tumor metastasis, treating and prognosing cancer and identifying agents which are putative metastasis inhibitors, 

Source

Source(1):

• Patent Bioactivity Data