ID: ALA4177452

Max Phase: Preclinical

Molecular Formula: C32H42N2O4

Molecular Weight: 518.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C\CC(C(=O)NC1CCCCC1)N(C(=O)C1(C)CCc2c(C)c(O)c(C)c(C)c2O1)c1ccccc1

Standard InChI:  InChI=1S/C32H42N2O4/c1-6-7-18-27(30(36)33-24-14-10-8-11-15-24)34(25-16-12-9-13-17-25)31(37)32(5)20-19-26-23(4)28(35)21(2)22(3)29(26)38-32/h6-7,9,12-13,16-17,24,27,35H,8,10-11,14-15,18-20H2,1-5H3,(H,33,36)/b7-6-

Standard InChI Key:  FRPLIPKNGHUSJK-SREVYHEPSA-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: 518.70

Molecular Weight (Monoisotopic): 518.3145

AlogP: 6.22

#Rotatable Bonds: 7

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: 7.27

CX LogD: 7.27

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: 0.35

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