N,N'-(((2R,2aS,4aS,6R,6aS)-2,6-dimethylhexahydro-1,3,5-trioxa-2a1-azacyclopenta[cd]pentalene-2,6-diyl)bis(methylene))bis(4-methoxybenzamide)

ID: ALA5279137

Max Phase: Preclinical

Molecular Formula: C26H31N3O7

Molecular Weight: 497.55

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)NC[C@@]2(C)O[C@H]3CO[C@@H]4N3[C@H]2O[C@]4(C)CNC(=O)c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C26H31N3O7/c1-25(14-27-21(30)16-5-9-18(32-3)10-6-16)23-29-20(13-34-23)35-26(2,24(29)36-25)15-28-22(31)17-7-11-19(33-4)12-8-17/h5-12,20,23-24H,13-15H2,1-4H3,(H,27,30)(H,28,31)/t20-,23-,24-,25+,26+/m0/s1

Standard InChI Key:  HAIJHRCJDSSKFS-OZJWZVNMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279137

   ---

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: 497.55

Molecular Weight (Monoisotopic): 497.2162

AlogP: 1.75

#Rotatable Bonds: 8

Polar Surface Area: 107.59

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.57

Np Likeness Score: 0.04

References

1. Amezawa M, Yamamoto N, Nagumo Y, Kutsumura N, Ishikawa Y, Yanagisawa M, Nagase H, Saitoh T..  (2023)  Design and synthesis of novel orexin 2 receptor agonists with a 1,3,5‑trioxazatriquinane skeleton.,  82  [PMID:36690040] [10.1016/j.bmcl.2023.129151]

Source

Source(1):

• Scientific Literature