ID: ALA148758

Max Phase: Preclinical

Molecular Formula: C20H18O3

Molecular Weight: 306.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/c2ccccc2O)CCC/C1=C\c1ccccc1O

Standard InChI:  InChI=1S/C20H18O3/c21-18-10-3-1-6-14(18)12-16-8-5-9-17(20(16)23)13-15-7-2-4-11-19(15)22/h1-4,6-7,10-13,21-22H,5,8-9H2/b16-12+,17-13+

Standard InChI Key:  IBVVKRLVWKNNPK-UNZYHPAISA-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: 306.36

Molecular Weight (Monoisotopic): 306.1256

AlogP: 4.32

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.53

CX Basic pKa:

CX LogP: 4.99

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -0.15

References

1. Dinkova-Kostova AT, Abeygunawardana C, Talalay P..  (1998)  Chemoprotective properties of phenylpropenoids, bis(benzylidene)cycloalkanones, and related Michael reaction acceptors: correlation of potencies as phase 2 enzyme inducers and radical scavengers.,  41  (26): [PMID:9857096] [10.1021/jm980424s]

2. Moreira J, Saraiva L, Pinto MM, Cidade H..  (2020)  Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies.,  192  [PMID:32172081] [10.1016/j.ejmech.2020.112177]

Source

Source(1):

• Scientific Literature