ID: ALA2425452

Max Phase: Preclinical

Molecular Formula: C34H53N3O3

Molecular Weight: 551.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1N=C(C)O[C@@H]1C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CC#N

Standard InChI:  InChI=1S/C34H53N3O3/c1-21-36-37(22(2)38)28(40-21)30(5,6)24-12-13-33(9)25(31(24,7)18-19-35)11-10-23-26-27-29(3,4)14-16-34(26,20-39-27)17-15-32(23,33)8/h23-28H,10-18,20H2,1-9H3/t23-,24+,25-,26+,27-,28-,31+,32-,33-,34-/m1/s1

Standard InChI Key:  APVDVSBXAVQKMR-HXOWSTPXSA-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: 551.82

Molecular Weight (Monoisotopic): 551.4087

AlogP: 7.53

#Rotatable Bonds: 3

Polar Surface Area: 74.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.90

CX LogD: 5.90

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: 1.88

References

1. Grishko VV, Tolmacheva IA, Galaiko NV, Pereslavceva AV, Anikina LV, Volkova LV, Bachmetyev BA, Slepukhin PA..  (2013)  Synthesis, transformation and biological evaluation of 2,3-secotriterpene acetylhydrazones and their derivatives.,  68  [PMID:23974020] [10.1016/j.ejmech.2013.07.016]

Source

Source(1):

• Scientific Literature