4,4'-(ethane-1,2-diyl)dibenzene-1,2-diol

ID: ALA1269459

Chembl Id: CHEMBL1269459

PubChem CID: 10014790

Max Phase: Preclinical

Molecular Formula: C14H14O4

Molecular Weight: 246.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(CCc2ccc(O)c(O)c2)cc1O

Standard InChI:  InChI=1S/C14H14O4/c15-11-5-3-9(7-13(11)17)1-2-10-4-6-12(16)14(18)8-10/h3-8,15-18H,1-2H2

Standard InChI Key:  FYULQBSQDOYPJQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1269459

   4-[2-(3,4-Dihydroxyphenyl)ethyl]benzene-1,2-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: 246.26

Molecular Weight (Monoisotopic): 246.0892

AlogP: 2.29

#Rotatable Bonds: 3

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.20

CX Basic pKa: ┄

CX LogP: 3.30

CX LogD: 3.29

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.63

Np Likeness Score: 0.57

References

1. Oh KB, Jeon HB, Han YR, Lee YJ, Park J, Lee SH, Yang D, Kwon M, Shin J, Lee HS..  (2010)  Bromophenols as Candida albicans isocitrate lyase inhibitors.,  20  (22): [PMID:20888765] [10.1016/j.bmcl.2010.09.015]

2. Bernardes G, Munir O, Krol ES..  (2023)  The effect of diphenylethane side-chain substituents on dibenzocyclohexadiene formation and their inhibition of α-synuclein aggregation in vitro.,  78  [PMID:36587551] [10.1016/j.bmc.2022.117147]

3. He L, Su Q, Bai L, Li M, Liu J, Liu X, Zhang C, Jiang Z, He J, Shi J, Huang S, Guo L..  (2020)  Recent research progress on natural small molecule bibenzyls and its derivatives in Dendrobium species.,  204  [PMID:32711292] [10.1016/j.ejmech.2020.112530]

Source

Source(1):

• Scientific Literature