2-(4-hydroxybenzyl)-4-(4-hydroxyphenylthio)phenol

ID: ALA4464828

PubChem CID: 155530833

Max Phase: Preclinical

Molecular Formula: C19H16O3S

Molecular Weight: 324.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1ccc(Cc2cc(Sc3ccc(O)cc3)ccc2O)cc1

Standard InChI:  InChI=1S/C19H16O3S/c20-15-3-1-13(2-4-15)11-14-12-18(9-10-19(14)22)23-17-7-5-16(21)6-8-17/h1-10,12,20-22H,11H2

Standard InChI Key:  WTEUAIIWTTVQOK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   32.3201  -27.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3190  -28.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0338  -28.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7503  -28.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7474  -27.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0320  -27.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6041  -28.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4603  -27.0400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.1763  -27.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1761  -28.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8913  -28.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6052  -28.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5994  -27.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8836  -27.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3218  -28.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6056  -27.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8912  -27.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1767  -27.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4628  -27.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4625  -28.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1822  -28.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8931  -28.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7487  -28.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4464828

   ---

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: 324.40

Molecular Weight (Monoisotopic): 324.0820

AlogP: 4.55

#Rotatable Bonds: 4

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.98

CX Basic pKa: ┄

CX LogP: 5.34

CX LogD: 5.33

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: 0.08

References

1. Chen SY, Geng CA, Ma YB, Huang XY, Yang XT, Su LH, He XF, Li TZ, Deng ZT, Gao Z, Zhang XM, Chen JJ..  (2019)  Polybenzyls from Gastrodia elata, their agonistic effects on melatonin receptors and structure-activity relationships.,  27  (15): [PMID:31204226] [10.1016/j.bmc.2019.06.008]

Source

Source(1):

• Scientific Literature