ID: ALA4175975

Max Phase: Preclinical

Molecular Formula: C31H42N2O9

Molecular Weight: 586.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)OC(C(=O)NC(C)(C)C)c1cccc(OCCCCO[N+](=O)[O-])c1)O2

Standard InChI:  InChI=1S/C31H42N2O9/c1-19-20(2)26-24(21(3)25(19)38-8)14-15-31(7,42-26)29(35)41-27(28(34)32-30(4,5)6)22-12-11-13-23(18-22)39-16-9-10-17-40-33(36)37/h11-13,18,27H,9-10,14-17H2,1-8H3,(H,32,34)

Standard InChI Key:  PAXOVWOVZSTAJK-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: 586.68

Molecular Weight (Monoisotopic): 586.2890

AlogP: 5.27

#Rotatable Bonds: 12

Polar Surface Area: 135.46

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.26

CX LogD: 6.26

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.05

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