4-(2-((3S,5aS,6R,8aS,9R,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)ethyl)benzoic acid

ID: ALA5283720

Chembl Id: CHEMBL5283720

Max Phase: Preclinical

Molecular Formula: C24H32O6

Molecular Weight: 416.51

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(CCc3ccc(C(=O)O)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4

Standard InChI:  InChI=1S/C24H32O6/c1-14-4-10-19-15(2)20(11-7-16-5-8-17(9-6-16)21(25)26)27-22-24(19)18(14)12-13-23(3,28-22)29-30-24/h5-6,8-9,14-15,18-20,22H,4,7,10-13H2,1-3H3,(H,25,26)/t14-,15-,18+,19+,20?,22-,23+,24-/m1/s1

Standard InChI Key:  ULFXMPVBUZAXFP-DUZVKYSWSA-N

Alternative Forms

1. Parent:

   

   ALA5283720

   ---

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: 416.51

Molecular Weight (Monoisotopic): 416.2199

AlogP: 4.57

#Rotatable Bonds: 4

Polar Surface Area: 74.22

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.24

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 2.49

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.73

Np Likeness Score: 2.38

References

1. Sharma B, Singh P, Singh AK, Awasthi SK..  (2021)  Advancement of chimeric hybrid drugs to cure malaria infection: An overview with special emphasis on endoperoxide pharmacophores.,  219  [PMID:33989911] [10.1016/j.ejmech.2021.113408]

Source

Source(1):

• Scientific Literature