8-(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one

ID: ALA412098

Chembl Id: CHEMBL412098

PubChem CID: 10763594

Max Phase: Preclinical

Molecular Formula: C26H31N3O

Molecular Weight: 401.55

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ro-64-6198 | CHEMBL412098|BDBM21844|8-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Synonyms from Alternative Forms(1):Ro-64-6198

Canonical SMILES:  O=C1NCN(c2ccccc2)C12CCN([C@@H]1CC[C@H]3CCCc4cccc1c43)CC2

Standard InChI:  InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m1/s1

Standard InChI Key:  JLFMYEAXZNPWBK-NFBKMPQASA-N

Alternative Forms

1. Parent:

   

   ALA412098

   8-[(1R,3aR)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.55

Molecular Weight (Monoisotopic): 401.2467

AlogP: 4.37

#Rotatable Bonds: 2

Polar Surface Area: 35.58

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.83

CX Basic pKa: 9.34

CX LogP: 4.66

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.81

Np Likeness Score: 0.09

References

1. Mustazza C, Borioni A, Sestili I, Sbraccia M, Rodomonte A, Del Giudice MR..  (2008)  Synthesis and pharmacological evaluation of 1,2-dihydrospiro[isoquinoline-4(3H),4'-piperidin]-3-ones as nociceptin receptor agonists.,  51  (4): [PMID:18232652] [10.1021/jm7009606]

2. Del Giudice MR, Borioni A, Bastanzio G, Sbraccia M, Mustazza C, Sestili I..  (2011)  Synthesis and pharmacological evaluation of bivalent antagonists of the nociceptin opioid receptor.,  46  (4): [PMID:21330016] [10.1016/j.ejmech.2011.01.040]

3. Zaveri NT..  (2016)  Nociceptin Opioid Receptor (NOP) as a Therapeutic Target: Progress in Translation from Preclinical Research to Clinical Utility.,  59  (15): [PMID:26878436] [10.1021/acs.jmedchem.5b01499]

Source

Source(1):

• Scientific Literature