ID: ALA4169595

Max Phase: Preclinical

Molecular Formula: C34H40N2O6

Molecular Weight: 572.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CN(C(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(C(=O)NCCc1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C34H40N2O6/c1-6-41-28(37)21-36(33(40)34(5)19-17-27-24(4)30(38)22(2)23(3)31(27)42-34)29(26-15-11-8-12-16-26)32(39)35-20-18-25-13-9-7-10-14-25/h7-16,29,38H,6,17-21H2,1-5H3,(H,35,39)

Standard InChI Key:  UTFUSYHHWUGBBH-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: 572.70

Molecular Weight (Monoisotopic): 572.2886

AlogP: 4.89

#Rotatable Bonds: 10

Polar Surface Area: 105.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.65

CX Basic pKa:

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.34

Np Likeness Score: -0.15

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