ID: ALA4172248

Max Phase: Preclinical

Molecular Formula: C25H33N3O7

Molecular Weight: 487.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OC(C(=O)NC1CCCCC1)c1no[n+]([O-])c1C)O2

Standard InChI:  InChI=1S/C25H33N3O7/c1-13-14(2)21-18(15(3)20(13)29)11-12-25(5,34-21)24(31)33-22(19-16(4)28(32)35-27-19)23(30)26-17-9-7-6-8-10-17/h17,22,29H,6-12H2,1-5H3,(H,26,30)

Standard InChI Key:  HMVISGHKGFYWKJ-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: 487.55

Molecular Weight (Monoisotopic): 487.2319

AlogP: 3.06

#Rotatable Bonds: 5

Polar Surface Area: 137.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.65

CX Basic pKa:

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: 0.28

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