17beta-(3-Furyl)-3beta-methoxy-5alpha,14beta-androstan-14,16beta-diol 16-acetate

ID: ALA4590717

Chembl Id: CHEMBL4590717

PubChem CID: 138979966

Max Phase: Preclinical

Molecular Formula: C26H38O5

Molecular Weight: 430.59

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](OC(C)=O)C[C@]32O)C1

Standard InChI:  InChI=1S/C26H38O5/c1-16(27)31-22-14-26(28)21-6-5-18-13-19(29-4)7-10-24(18,2)20(21)8-11-25(26,3)23(22)17-9-12-30-15-17/h9,12,15,18-23,28H,5-8,10-11,13-14H2,1-4H3/t18-,19-,20-,21+,22-,23-,24-,25+,26-/m0/s1

Standard InChI Key:  UMCXUFJTXHEWKU-XCLXLVQHSA-N

Alternative Forms

1. Parent:

   

   ALA4590717

   ---

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: 430.59

Molecular Weight (Monoisotopic): 430.2719

AlogP: 5.08

#Rotatable Bonds: 3

Polar Surface Area: 68.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: 2.76

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