2,6-dimethoxy-4-(4-methoxyphenethyl)phenol

ID: ALA1098117

Chembl Id: CHEMBL1098117

PubChem CID: 368147

Max Phase: Preclinical

Molecular Formula: C17H20O4

Molecular Weight: 288.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCc2cc(OC)c(O)c(OC)c2)cc1

Standard InChI:  InChI=1S/C17H20O4/c1-19-14-8-6-12(7-9-14)4-5-13-10-15(20-2)17(18)16(11-13)21-3/h6-11,18H,4-5H2,1-3H3

Standard InChI Key:  LQUCKZYGJBLADR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1098117

   2,6-Dimethoxy-4-(2-(4-methoxyphenyl)ethyl)phenol

Molecule Features

Natural Product: Yes

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: 288.34

Molecular Weight (Monoisotopic): 288.1362

AlogP: 3.20

#Rotatable Bonds: 6

Polar Surface Area: 47.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.69

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: 0.32

References

1. 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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays