14beta,15beta-Epoxy-16beta-hydroxy-3beta-methoxy-5alpha-card-20(22)-enolide

ID: ALA4527954

Chembl Id: CHEMBL4527954

PubChem CID: 155545499

Max Phase: Preclinical

Molecular Formula: C24H34O5

Molecular Weight: 402.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](O)[C@H]4O[C@]342)C1

Standard InChI:  InChI=1S/C24H34O5/c1-22-8-6-15(27-3)11-14(22)4-5-17-16(22)7-9-23(2)19(13-10-18(25)28-12-13)20(26)21-24(17,23)29-21/h10,14-17,19-21,26H,4-9,11-12H2,1-3H3/t14-,15-,16-,17+,19-,20+,21+,22-,23+,24+/m0/s1

Standard InChI Key:  ZYUNZXIPRYWQBU-NDHKMKHDSA-N

Alternative Forms

1. Parent:

   

   ALA4527954

   ---

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

Calculated Properties

Molecular Weight: 402.53

Molecular Weight (Monoisotopic): 402.2406

AlogP: 3.25

#Rotatable Bonds: 2

Polar Surface Area: 68.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: 3.07

References

1. Michalak K, Rárová L, Kubala M, Čechová P, Strnad M, Wicha J..  (2019)  Synthesis and evaluation of cytotoxic and Na⁺/K⁺-ATP-ase inhibitory activity of selected 5α-oleandrigenin derivatives.,  180  [PMID:31325787] [10.1016/j.ejmech.2019.07.028]

Source

Source(1):

• Scientific Literature