ID: ALA4295206

Max Phase: Preclinical

Molecular Formula: C41H53NO8

Molecular Weight: 687.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C=O)[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(=O)COC(=O)c5ccccc5OC(C)=O)CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C41H53NO8/c1-25(23-43)27-15-18-41(36(47)48-8)20-19-39(6)29(34(27)41)13-14-32-38(5,21-22-42)31(16-17-40(32,39)7)37(3,4)33(45)24-49-35(46)28-11-9-10-12-30(28)50-26(2)44/h9-12,23,27,29,31-32,34H,1,13-21,24H2,2-8H3/t27-,29+,31-,32+,34+,38-,39+,40+,41-/m0/s1

Standard InChI Key:  VNDDJBYSFFHVGJ-INVWGKOHSA-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: 687.87

Molecular Weight (Monoisotopic): 687.3771

AlogP: 7.47

#Rotatable Bonds: 10

Polar Surface Area: 136.83

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.06

CX LogD: 7.06

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: 1.70

References

1. Eroshenko DV, Krainova GF, Konysheva AV, Dmitriev MV, Grishko VV..  (2018)  Synthesis, modification, and cytotoxic evaluation of 2,3-secotriterpenic β-ketoesters.,  28  (23-24): [PMID:30340899] [10.1016/j.bmcl.2018.10.014]

Source

Source(1):

• Scientific Literature