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

ID: ALA5282018

Max Phase: Preclinical

Molecular Formula: C18H27N3O7

Molecular Weight: 397.43

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)NC[C@]1(C)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)CNC(=O)OCC=C

Standard InChI:  InChI=1S/C18H27N3O7/c1-5-7-24-15(22)19-10-17(3)13-21-12(9-26-13)27-18(4,14(21)28-17)11-20-16(23)25-8-6-2/h5-6,12-14H,1-2,7-11H2,3-4H3,(H,19,22)(H,20,23)/t12-,13-,14-,17-,18-/m0/s1

Standard InChI Key:  DMGWUWXSXAGBSK-LYHUEXMXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282018

   ---

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: 397.43

Molecular Weight (Monoisotopic): 397.1849

AlogP: 0.70

#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: 13.68

CX Basic pKa: ┄

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: 0.32

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