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di-tert-butyl (((2S,2aR,4S,4aR,6aR)-2,4-dimethylhexahydro-1,3,5-trioxa-2a1-azacyclopenta[cd]pentalene-2,4-diyl)bis(methylene))dicarbamate

ID: ALA5278013

Chembl Id: CHEMBL5278013

Max Phase: Preclinical

Molecular Formula: C20H35N3O7

Molecular Weight: 429.51

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H35N3O7/c1-17(2,3)29-15(24)21-10-19(7)13-23-12(9-26-13)27-20(8,14(23)28-19)11-22-16(25)30-18(4,5)6/h12-14H,9-11H2,1-8H3,(H,21,24)(H,22,25)/t12-,13-,14-,19+,20+/m1/s1

Standard InChI Key:  DGGLKYUWVUJLNM-QUUXKOAQSA-N

Alternative Forms

  1. Parent:

    ALA5278013

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Associated Targets(Human)

HCRTR2 Tclin Orexin receptor 2 (5902 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCRTR1 Tclin Orexin receptor 1 (5435 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 429.51Molecular Weight (Monoisotopic): 429.2475AlogP: 1.92#Rotatable Bonds: 4
Polar Surface Area: 107.59Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.75CX Basic pKa: CX LogP: 2.58CX LogD: 2.58
Aromatic Rings: Heavy Atoms: 30QED Weighted: 0.70Np Likeness Score: 0.19

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]
2. 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