triclosan-alpha-D-arabinopyranoside

ID: ALA4514595

Chembl Id: CHEMBL4514595

PubChem CID: 155539259

Max Phase: Preclinical

Molecular Formula: C17H15Cl3O6

Molecular Weight: 421.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O[C@@H]1[C@@H](Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)OC[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H15Cl3O6/c18-8-1-3-12(10(20)5-8)25-13-4-2-9(19)6-14(13)26-17-16(23)15(22)11(21)7-24-17/h1-6,11,15-17,21-23H,7H2/t11-,15-,16+,17-/m1/s1

Standard InChI Key:  HFKQOXTVBZGELF-KLWIRTJPSA-N

Alternative Forms

1. Parent:

   

   ALA4514595

   ---

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: 421.66

Molecular Weight (Monoisotopic): 419.9934

AlogP: 3.26

#Rotatable Bonds: 4

Polar Surface Area: 88.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.23

CX Basic pKa:

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: 0.50

References

1. Howse GL, Bovill RA, Stephens PJ, Osborn HMI..  (2019)  Synthesis and antibacterial profiles of targeted triclosan derivatives.,  162  [PMID:30408748] [10.1016/j.ejmech.2018.10.053]

Source

Source(1):

• Scientific Literature