3-Hydroxy-5-phenylpentanoic acid-3-D-glucopyranoside

ID: ALA4574176

Chembl Id: CHEMBL4574176

PubChem CID: 118431220

Max Phase: Preclinical

Molecular Formula: C17H24O8

Molecular Weight: 356.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CC(CCc1ccccc1)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H24O8/c18-9-12-14(21)15(22)16(23)17(25-12)24-11(8-13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-18,21-23H,6-9H2,(H,19,20)/t11?,12-,14-,15+,16-,17?/m1/s1

Standard InChI Key:  HRYIDVZLDQBLFF-RNQKKCGZSA-N

Alternative Forms

1. Parent:

   

   ALA4574176

   5-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid

Molecule Features

Natural Product: Yes

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: 356.37

Molecular Weight (Monoisotopic): 356.1471

AlogP: -0.72

#Rotatable Bonds: 8

Polar Surface Area: 136.68

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.24

CX Basic pKa:

CX LogP: -0.06

CX LogD: -3.06

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: 1.66

References

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

2.  (2017)  Methods of preventing tumor metastasis, treating and prognosing cancer and identifying agents which are putative metastasis inhibitors, 

Source

Source(1):

• Patent Bioactivity Data