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

ID: ALA5282334

Max Phase: Preclinical

Molecular Formula: C28H35N3O5

Molecular Weight: 493.60

Names and Identifiers

Canonical SMILES:  C[C@@]1(CNC(=O)CCc2ccccc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)CNC(=O)CCc1ccccc1

Standard InChI:  InChI=1S/C28H35N3O5/c1-27(18-29-22(32)15-13-20-9-5-3-6-10-20)25-31-24(17-34-25)35-28(2,26(31)36-27)19-30-23(33)16-14-21-11-7-4-8-12-21/h3-12,24-26H,13-19H2,1-2H3,(H,29,32)(H,30,33)/t24-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  QTYZCCNGUMNJSH-XLIKFSOKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282334

   ---

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: 493.60

Molecular Weight (Monoisotopic): 493.2577

AlogP: 2.37

#Rotatable Bonds: 10

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: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.53

Np Likeness Score: 0.10

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