9-hexyl-9H-xanthene-3,6-diol

ID: ALA3735815

Chembl Id: CHEMBL3735815

PubChem CID: 71740433

Max Phase: Preclinical

Molecular Formula: C19H22O3

Molecular Weight: 298.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC1c2ccc(O)cc2Oc2cc(O)ccc21

Standard InChI:  InChI=1S/C19H22O3/c1-2-3-4-5-6-15-16-9-7-13(20)11-18(16)22-19-12-14(21)8-10-17(15)19/h7-12,15,20-21H,2-6H2,1H3

Standard InChI Key:  JWQAIVZHKYHNTD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3735815

   9-hexyl-9H-xanthene-3,6-diol

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

Calculated Properties

Molecular Weight: 298.38

Molecular Weight (Monoisotopic): 298.1569

AlogP: 5.31

#Rotatable Bonds: 5

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.94

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 5.48

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: 0.85

References

1. Jin J, Cui J, Chaudhary AS, Hsieh YH, Damera K, Zhang H, Yang H, Wang B, Tai PC..  (2015)  Evaluation of small molecule SecA inhibitors against methicillin-resistant Staphylococcus aureus.,  23  (21): [PMID:26432604] [10.1016/j.bmc.2015.09.027]

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box,  [10.6019/CHEMBL4513161]

Source

Source(2):

• Scientific Literature
• CO-ADD antimicrobial screening data