ID: ALA2425449

Max Phase: Preclinical

Molecular Formula: C35H56N4O2

Molecular Weight: 564.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)NC(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)/C=N/NC(C)=O)CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C35H56N4O2/c1-22(2)25-13-16-35(30(41)38-23(3)4)18-17-33(9)26(29(25)35)11-12-28-32(8,19-20-36)27(14-15-34(28,33)10)31(6,7)21-37-39-24(5)40/h21,23,25-29H,1,11-19H2,2-10H3,(H,38,41)(H,39,40)/b37-21+/t25-,26+,27-,28+,29+,32-,33+,34+,35-/m0/s1

Standard InChI Key:  NUISOVSZKUUJHT-IOUMMYEUSA-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: 564.86

Molecular Weight (Monoisotopic): 564.4403

AlogP: 7.41

#Rotatable Bonds: 7

Polar Surface Area: 94.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.96

CX Basic pKa: 2.27

CX LogP: 5.72

CX LogD: 5.72

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: 1.59

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