1,5-bis(3,4,5-trimethoxyphenyl)pentan-3-ol

ID: ALA5273972

Chembl Id: CHEMBL5273972

Max Phase: Preclinical

Molecular Formula: C23H32O7

Molecular Weight: 420.50

Names and Identifiers

Canonical SMILES:  COc1cc(CCC(O)CCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H32O7/c1-25-18-11-15(12-19(26-2)22(18)29-5)7-9-17(24)10-8-16-13-20(27-3)23(30-6)21(14-16)28-4/h11-14,17,24H,7-10H2,1-6H3

Standard InChI Key:  YMLGYHRZRSONLK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273972

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 420.50

Molecular Weight (Monoisotopic): 420.2148

AlogP: 3.66

#Rotatable Bonds: 12

Polar Surface Area: 75.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: 0.48

References

1. Francisco KR, Monti L, Yang W, Park H, Liu LJ, Watkins K, Amarasinghe DK, Nalli M, Roberto Polaquini C, Regasini LO, Eduardo Miller Crotti A, Silvestri R, Guidi Magalhães L, Caffrey CR..  (2023)  Structure-activity relationship of dibenzylideneacetone analogs against the neglected disease pathogen, Trypanosoma brucei.,  81  [PMID:36608774] [10.1016/j.bmcl.2023.129123]

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