1-(4-(trifluoromethyl)phenyl)-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)piperazine

ID: ALA5290880

Max Phase: Preclinical

Molecular Formula: C28H39F3N2O4

Molecular Weight: 524.62

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4

Standard InChI:  InChI=1S/C28H39F3N2O4/c1-18-4-9-23-19(2)24(34-25-27(23)22(18)10-12-26(3,35-25)36-37-27)11-13-32-14-16-33(17-15-32)21-7-5-20(6-8-21)28(29,30)31/h5-8,18-19,22-25H,4,9-17H2,1-3H3/t18-,19-,22+,23+,24?,25-,26+,27-/m1/s1

Standard InChI Key:  COIYXYFDFCPMGE-QNIYQZFZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290880

   ---

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: 524.62

Molecular Weight (Monoisotopic): 524.2862

AlogP: 5.47

#Rotatable Bonds: 4

Polar Surface Area: 43.40

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.28

CX LogP: 6.07

CX LogD: 5.14

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: 1.05

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