ID: ALA2425461

Max Phase: Preclinical

Molecular Formula: C33H49N3O4

Molecular Weight: 551.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)/C=N/NC(C)=O)CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C33H49N3O4/c1-21(37)36-35-20-28(2,3)25-10-11-33(8)26(31(25,6)16-17-34)24(38)18-22-23-19-30(5,27(39)40-9)13-12-29(23,4)14-15-32(22,33)7/h18,20,23,25-26H,10-16,19H2,1-9H3,(H,36,37)/b35-20+/t23-,25-,26+,29+,30-,31-,32+,33+/m0/s1

Standard InChI Key:  RKSKZAQALBNHLF-UZRYUHBLSA-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: 551.77

Molecular Weight (Monoisotopic): 551.3723

AlogP: 6.38

#Rotatable Bonds: 5

Polar Surface Area: 108.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.96

CX Basic pKa: 2.09

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: 1.93

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