4,5-dibenzylbenzene-1,2-diol

ID: ALA481409

Chembl Id: CHEMBL481409

PubChem CID: 379493

Max Phase: Preclinical

Molecular Formula: C20H18O2

Molecular Weight: 290.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cc(Cc2ccccc2)c(Cc2ccccc2)cc1O

Standard InChI:  InChI=1S/C20H18O2/c21-19-13-17(11-15-7-3-1-4-8-15)18(14-20(19)22)12-16-9-5-2-6-10-16/h1-10,13-14,21-22H,11-12H2

Standard InChI Key:  SQDMOCPHIXUCCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA481409

   4,5-Dibenzyl-1,2-benzenediol

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: 290.36

Molecular Weight (Monoisotopic): 290.1307

AlogP: 4.28

#Rotatable Bonds: 4

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.49

CX Basic pKa: ┄

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.70

Np Likeness Score: 0.38

References

1. Deye J, Elam C, Lape M, Ratliff R, Evans K, Paula S..  (2009)  Structure-based virtual screening for novel inhibitors of the sarco/endoplasmic reticulum calcium ATPase and their experimental evaluation.,  17  (3): [PMID:19117760] [10.1016/j.bmc.2008.12.010]

2. Cheltsov AV, Aoyagi M, Aleshin A, Yu EC, Gilliland T, Zhai D, Bobkov AA, Reed JC, Liddington RC, Abagyan R..  (2010)  Vaccinia virus virulence factor N1L is a novel promising target for antiviral therapeutic intervention.,  53  (10): [PMID:20441222] [10.1021/jm901446n]

3. Elam C, Lape M, Deye J, Zultowsky J, Stanton DT, Paula S..  (2011)  Discovery of novel SERCA inhibitors by virtual screening of a large compound library.,  46  (5): [PMID:21353727] [10.1016/j.ejmech.2011.01.069]

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays