(1r,3r,5r,7r)-N-(4-((6-methoxy-4-(trifluoromethyl)quinolin-8-yl)amino)pentyl)dispiro[adamantane-2,3'-[1,2,4,5]tetraoxane-6',1''-cyclohexane]-4''-carboxamide

ID: ALA5283889

Max Phase: Preclinical

Molecular Formula: C33H42F3N3O6

Molecular Weight: 633.71

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCNC(=O)C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2nccc(C(F)(F)F)c2c1

Standard InChI:  InChI=1S/C33H42F3N3O6/c1-19(39-28-18-25(41-2)17-26-27(33(34,35)36)7-11-37-29(26)28)4-3-10-38-30(40)22-5-8-31(9-6-22)42-44-32(45-43-31)23-13-20-12-21(15-23)16-24(32)14-20/h7,11,17-24,39H,3-6,8-10,12-16H2,1-2H3,(H,38,40)

Standard InChI Key:  HYQCXSMYVXPELK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283889

   ---

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: 633.71

Molecular Weight (Monoisotopic): 633.3026

AlogP: 6.91

#Rotatable Bonds: 8

Polar Surface Area: 100.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.67

CX LogP: 6.35

CX LogD: 6.35

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: -0.14

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