ID: ALA4174808

Max Phase: Preclinical

Molecular Formula: C38H40N2O5

Molecular Weight: 604.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCOc1cccc(C(C(=O)NCc2ccccc2)N(C(=O)C2(C)CCc3c(C)c(O)c(C)c(C)c3O2)c2ccccc2)c1

Standard InChI:  InChI=1S/C38H40N2O5/c1-6-22-44-31-19-13-16-29(23-31)33(36(42)39-24-28-14-9-7-10-15-28)40(30-17-11-8-12-18-30)37(43)38(5)21-20-32-27(4)34(41)25(2)26(3)35(32)45-38/h6-19,23,33,41H,1,20-22,24H2,2-5H3,(H,39,42)

Standard InChI Key:  QOPUUMVRGHWIDH-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: 604.75

Molecular Weight (Monoisotopic): 604.2937

AlogP: 7.06

#Rotatable Bonds: 10

Polar Surface Area: 88.10

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.65

CX Basic pKa:

CX LogP: 8.09

CX LogD: 8.09

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -0.30

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