ID: ALA1172104

Max Phase: Preclinical

Molecular Formula: C18H20O4

Molecular Weight: 300.35

Molecule Type: Small molecule

Representations

Synonyms (2): (Z)-3,4,3',5'-Tetramethoxystilbene | (Z)-3,5,30,40-Tetramethoxystilbene
Synonyms from Alternative Forms(2):

Canonical SMILES:  COc1cc(/C=C\c2ccc(OC)c(OC)c2)cc(OC)c1

Standard InChI:  InChI=1S/C18H20O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h5-12H,1-4H3/b6-5-

Standard InChI Key:  PTVAOGIYBMTHSN-WAYWQWQTSA-N

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

Properties

Molecular Weight: 300.35

Molecular Weight (Monoisotopic): 300.1362

AlogP: 3.89

#Rotatable Bonds: 6

Polar Surface Area: 36.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: 0.09

References

1. Mazué F, Colin D, Gobbo J, Wegner M, Rescifina A, Spatafora C, Fasseur D, Delmas D, Meunier P, Tringali C, Latruffe N..  (2010)  Structural determinants of resveratrol for cell proliferation inhibition potency: experimental and docking studies of new analogs.,  45  (7): [PMID:20395019] [10.1016/j.ejmech.2010.03.024]

2. Zaki MA, Balachandran P, Khan S, Wang M, Mohammed R, Hetta MH, Pasco DS, Muhammad I..  (2013)  Cytotoxicity and modulation of cancer-related signaling by (Z)- and (E)-3,4,3',5'-tetramethoxystilbene isolated from Eugenia rigida.,  76  (4): [PMID:23547843] [10.1021/np300893n]

3. Ahmadi R, Ebrahimzadeh MA..  (2020)  Resveratrol - A comprehensive review of recent advances in anticancer drug design and development.,  200  [PMID:32485531] [10.1016/j.ejmech.2020.112356]

Source

Source(1):

• Scientific Literature