2-((7-chloroquinolin-4-yl)amino)ethyl ((3R,5aS,6R,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl) succinate

ID: ALA5285454

Max Phase: Preclinical

Molecular Formula: C30H37ClN2O8

Molecular Weight: 589.09

Names and Identifiers

Canonical SMILES:  C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)OCCNc3ccnc4cc(Cl)ccc34)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4

Standard InChI:  InChI=1S/C30H37ClN2O8/c1-17-4-7-22-18(2)27(38-28-30(22)21(17)10-12-29(3,39-28)40-41-30)37-26(35)9-8-25(34)36-15-14-33-23-11-13-32-24-16-19(31)5-6-20(23)24/h5-6,11,13,16-18,21-22,27-28H,4,7-10,12,14-15H2,1-3H3,(H,32,33)/t17-,18-,21+,22?,27-,28-,29-,30-/m1/s1

Standard InChI Key:  MQNBIGWJARBPEW-PBQBSQJVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285454

   ---

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: 589.09

Molecular Weight (Monoisotopic): 588.2238

AlogP: 5.37

#Rotatable Bonds: 8

Polar Surface Area: 114.44

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.39

CX LogP: 5.29

CX LogD: 5.01

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: 1.41

References

1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M..  (2021)  Recent contributions of quinolines to antimalarial and anticancer drug discovery research.,  226  [PMID:34655985] [10.1016/j.ejmech.2021.113865]

Source

Source(1):

• Scientific Literature