ID: ALA4172571

Max Phase: Preclinical

Molecular Formula: C29H31NO5

Molecular Weight: 473.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OC(C(=O)NCc1ccccc1)c1ccccc1)O2

Standard InChI:  InChI=1S/C29H31NO5/c1-18-19(2)25-23(20(3)24(18)31)15-16-29(4,35-25)28(33)34-26(22-13-9-6-10-14-22)27(32)30-17-21-11-7-5-8-12-21/h5-14,26,31H,15-17H2,1-4H3,(H,30,32)

Standard InChI Key:  XJAWMTOYCPARKQ-UHFFFAOYSA-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: 473.57

Molecular Weight (Monoisotopic): 473.2202

AlogP: 5.00

#Rotatable Bonds: 6

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.65

CX Basic pKa:

CX LogP: 6.36

CX LogD: 6.36

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: 0.22

References

1. Ingold M, Dapueto R, Victoria S, Galliusi G, Batthyàny C, Bollati-Fogolín M, Tejedor D, García-Tellado F, Padrón JM, Porcal W, López GV..  (2018)  A green multicomponent synthesis of tocopherol analogues with antiproliferative activities.,  143  [PMID:29129514] [10.1016/j.ejmech.2017.11.003]

Source

Source(1):

• Scientific Literature