ID: ALA2425456

Max Phase: Preclinical

Molecular Formula: C35H53N3O4

Molecular Weight: 579.83

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C35H53N3O4/c1-22(2)25-13-16-35(30(41)42-10)18-17-33(8)26(29(25)35)11-12-28-32(7,19-20-36)27(14-15-34(28,33)9)31(5,6)21-37-38(23(3)39)24(4)40/h21,25-29H,1,11-19H2,2-10H3/b37-21+/t25-,26+,27-,28+,29+,32-,33+,34+,35-/m0/s1

Standard InChI Key:  QRZGEYYQJRHCAZ-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: 579.83

Molecular Weight (Monoisotopic): 579.4036

AlogP: 7.32

#Rotatable Bonds: 6

Polar Surface Area: 99.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.39

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: 1.91

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