ID: ALA2425458

Max Phase: Preclinical

Molecular Formula: C35H51N3O5

Molecular Weight: 593.81

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/N(C(C)=O)C(C)=O)CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C35H51N3O5/c1-22(39)38(23(2)40)37-21-30(3,4)27-11-12-35(9)28(33(27,7)17-18-36)26(41)19-24-25-20-32(6,29(42)43-10)14-13-31(25,5)15-16-34(24,35)8/h19,21,25,27-28H,11-17,20H2,1-10H3/b37-21+/t25-,27-,28+,31+,32-,33-,34+,35+/m0/s1

Standard InChI Key:  YIJQJKBMSHGXBS-BCOJJAQQSA-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: 593.81

Molecular Weight (Monoisotopic): 593.3829

AlogP: 6.64

#Rotatable Bonds: 5

Polar Surface Area: 116.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.24

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.20

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