ID: ALA4171161

Max Phase: Preclinical

Molecular Formula: C27H31N3O7

Molecular Weight: 509.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)OC(C(=O)NCCc1ccccc1)c1no[n+]([O-])c1C)O2

Standard InChI:  InChI=1S/C27H31N3O7/c1-15-16(2)23-20(17(3)22(15)31)11-13-27(5,36-23)26(33)35-24(21-18(4)30(34)37-29-21)25(32)28-14-12-19-9-7-6-8-10-19/h6-10,24,31H,11-14H2,1-5H3,(H,28,32)

Standard InChI Key:  OLGRSXPUZRAWMS-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: 509.56

Molecular Weight (Monoisotopic): 509.2162

AlogP: 2.97

#Rotatable Bonds: 7

Polar Surface Area: 137.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.65

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: 0.26

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