ID: ALA4277651

Max Phase: Preclinical

Molecular Formula: C26H42N4O7

Molecular Weight: 522.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O[C@@H]3O[C@H](C(=O)NN)[C@@H](O)[C@H](O)[C@H]3O)(C/C1=N\N)C2

Standard InChI:  InChI=1S/C26H42N4O7/c1-23-9-5-14-24(2)7-4-8-25(3,13(24)6-10-26(14,12-23)11-15(23)29-27)22(35)37-21-18(33)16(31)17(32)19(36-21)20(34)30-28/h13-14,16-19,21,31-33H,4-12,27-28H2,1-3H3,(H,30,34)/b29-15+/t13-,14-,16-,17-,18+,19-,21-,23-,24+,25+,26-/m0/s1

Standard InChI Key:  DLZVOYLBPPAIDX-FLKRVDGSSA-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: 522.64

Molecular Weight (Monoisotopic): 522.3053

AlogP: 0.44

#Rotatable Bonds: 3

Polar Surface Area: 189.72

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.65

CX Basic pKa: 3.97

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.13

Np Likeness Score: 2.00

References

1. Wang M, Li H, Xu F, Gao X, Li J, Xu S, Zhang D, Wu X, Xu J, Hua H, Li D..  (2018)  Diterpenoid lead stevioside and its hydrolysis products steviol and isosteviol: Biological activity and structural modification.,  156  [PMID:30059803] [10.1016/j.ejmech.2018.07.052]

2. Sharipova RR, Belenok MG, Garifullin BF, Sapunova AS, Voloshina AD, Andreeva OV, Strobykina IY, Skvortsova PV, Zuev YF, Kataev VE..  (2019)  Synthesis and anti-cancer activities of glycosides and glycoconjugates of diterpenoid isosteviol.,  10  (8): [PMID:31673312] [10.1039/C9MD00242A]

Source

Source(1):

• Scientific Literature