ID: ALA4175664

Max Phase: Preclinical

Molecular Formula: C26H29N3O7

Molecular Weight: 495.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OC(C(=O)NCc1ccccc1)c1no[n+]([O-])c1C)O2

Standard InChI:  InChI=1S/C26H29N3O7/c1-14-15(2)22-19(16(3)21(14)30)11-12-26(5,35-22)25(32)34-23(20-17(4)29(33)36-28-20)24(31)27-13-18-9-7-6-8-10-18/h6-10,23,30H,11-13H2,1-5H3,(H,27,31)

Standard InChI Key:  QKYUJPISBLRHRU-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: 495.53

Molecular Weight (Monoisotopic): 495.2006

AlogP: 2.93

#Rotatable Bonds: 6

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: 10.64

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: 0.16

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