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

ID: ALA5280220

Max Phase: Preclinical

Molecular Formula: C24H27N3O5

Molecular Weight: 437.50

Names and Identifiers

Canonical SMILES:  C[C@@]1(CNC(=O)c2ccccc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)CNC(=O)c1ccccc1

Standard InChI:  InChI=1S/C24H27N3O5/c1-23(14-25-19(28)16-9-5-3-6-10-16)21-27-18(13-30-21)31-24(2,22(27)32-23)15-26-20(29)17-11-7-4-8-12-17/h3-12,18,21-22H,13-15H2,1-2H3,(H,25,28)(H,26,29)/t18-,21-,22-,23-,24-/m0/s1

Standard InChI Key:  RCBQLXKYTJBUOW-NHKCCNDQSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5280220

   ---

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: 437.50

Molecular Weight (Monoisotopic): 437.1951

AlogP: 1.73

#Rotatable Bonds: 6

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.72

Np Likeness Score: 0.06

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