ID: ALA4169185

Max Phase: Preclinical

Molecular Formula: C33H38N2O4

Molecular Weight: 526.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCCC(C(=O)NCc1ccccc1)N(C(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)c1ccccc1

Standard InChI:  InChI=1S/C33H38N2O4/c1-6-7-18-28(31(37)34-21-25-14-10-8-11-15-25)35(26-16-12-9-13-17-26)32(38)33(5)20-19-27-24(4)29(36)22(2)23(3)30(27)39-33/h6,8-17,28,36H,1,7,18-21H2,2-5H3,(H,34,37)

Standard InChI Key:  YACULBDHSQFREL-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: 526.68

Molecular Weight (Monoisotopic): 526.2832

AlogP: 6.09

#Rotatable Bonds: 9

Polar Surface Area: 78.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.65

CX Basic pKa:

CX LogP: 7.25

CX LogD: 7.25

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: 0.18

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