((8R,9S,13S,14S,16R,17S)-3-(benzyloxy)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-16-yl)methyl 2-((3S,5aS,6R,8aS,9R,10R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)acetate

ID: ALA5286235

Chembl Id: CHEMBL5286235

Max Phase: Preclinical

Molecular Formula: C43H56O8

Molecular Weight: 700.91

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](CC(=O)OC[C@H]2C[C@H]3[C@@H]4CCc5cc(OCc6ccccc6)ccc5[C@H]4CC[C@]3(C)[C@H]2O)OC2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C43H56O8/c1-25-10-15-35-26(2)37(48-40-43(35)34(25)17-19-42(4,49-40)50-51-43)22-38(44)47-24-29-21-36-33-13-11-28-20-30(46-23-27-8-6-5-7-9-27)12-14-31(28)32(33)16-18-41(36,3)39(29)45/h5-9,12,14,20,25-26,29,32-37,39-40,45H,10-11,13,15-19,21-24H2,1-4H3/t25-,26-,29-,32-,33-,34+,35+,36+,37-,39+,40?,41+,42+,43-/m1/s1

Standard InChI Key:  DVNLQXUUZJULDK-AGWPPVPQSA-N

Alternative Forms

1. Parent:

   

   ALA5286235

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 700.91

Molecular Weight (Monoisotopic): 700.3975

AlogP: 7.89

#Rotatable Bonds: 7

Polar Surface Area: 92.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.34

CX LogD: 8.34

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.23

Np Likeness Score: 2.01

References

1. Shagufta, Ahmad I..  (2023)  Therapeutic significance of molecular hybrids for breast cancer research and treatment.,  14  (2): [PMID:36846377] [10.1039/d2md00356b]

Source

Source(1):

• Scientific Literature