ID: ALA4875438

Max Phase: Preclinical

Molecular Formula: C27H36O3

Molecular Weight: 408.58

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCc3ccccc3)(CC1=O)C2

Standard InChI:  InChI=1S/C27H36O3/c1-24-14-10-21-25(2)12-7-13-26(3,23(29)30-17-19-8-5-4-6-9-19)20(25)11-15-27(21,18-24)16-22(24)28/h4-6,8-9,20-21H,7,10-18H2,1-3H3/t20-,21-,24-,25+,26+,27-/m0/s1

Standard InChI Key:  HOQJPWDEPMKPSG-FIVJYGDRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 408.58

Molecular Weight (Monoisotopic): 408.2664

AlogP: 6.10

#Rotatable Bonds: 3

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.37

CX LogD: 6.37

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: 2.08

References

1. Zhang H, Liu B, Xu G, Xu C, Ou E, Liu J, Sun X, Zhao Y..  (2021)  Synthesis and in vivo screening of isosteviol derivatives as new cardioprotective agents.,  219  [PMID:33862515] [10.1016/j.ejmech.2021.113396]

2. Li N, Li X, Deng M, Zhu F, Wang Z, Sheng R, Wu W, Guo R..  (2023)  Isosteviol derivatives as protein tyrosine Phosphatase-1B inhibitors: Synthesis, biological evaluation and molecular docking.,  83  [PMID:36963270] [10.1016/j.bmc.2023.117240]

Source

Source(1):

• Scientific Literature