17beta-(3-Furyl)-14,15beta-epoxy-3beta-methoxy-5alpha,14beta-androstan-16beta-ol

ID: ALA4475094

Chembl Id: CHEMBL4475094

PubChem CID: 155537408

Max Phase: Preclinical

Molecular Formula: C24H34O4

Molecular Weight: 386.53

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](c4ccoc4)[C@@H](O)[C@H]4O[C@]342)C1

Standard InChI:  InChI=1S/C24H34O4/c1-22-9-6-16(26-3)12-15(22)4-5-18-17(22)7-10-23(2)19(14-8-11-27-13-14)20(25)21-24(18,23)28-21/h8,11,13,15-21,25H,4-7,9-10,12H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+,22-,23+,24+/m0/s1

Standard InChI Key:  VQIHDJMLSLWVFT-HEDORKKHSA-N

Alternative Forms

1. Parent:

   

   ALA4475094

   ---

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: 386.53

Molecular Weight (Monoisotopic): 386.2457

AlogP: 4.52

#Rotatable Bonds: 2

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.64

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: 2.92

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