1-(2-(8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl)ethyl)cyclobutanecarbonitrile

ID: ALA4517646

Chembl Id: CHEMBL4517646

PubChem CID: 118662456

Max Phase: Preclinical

Molecular Formula: C24H35N3

Molecular Weight: 365.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C1(c2ccccc2)CCC2(CCN(CCC3(C#N)CCC3)C2)CC1

Standard InChI:  InChI=1S/C24H35N3/c1-26(2)24(21-7-4-3-5-8-21)13-11-23(12-14-24)16-18-27(20-23)17-15-22(19-25)9-6-10-22/h3-5,7-8H,6,9-18,20H2,1-2H3

Standard InChI Key:  WDSLYWQYIJTXKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4517646

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 365.57

Molecular Weight (Monoisotopic): 365.2831

AlogP: 4.79

#Rotatable Bonds: 5

Polar Surface Area: 30.27

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.08

CX LogP: 4.32

CX LogD: -0.29

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -0.25

References

1. Rosse G..  (2016)  Treatment of Pain with Spirocylic Cyclohexane Derivatives Having Dual Specificity for ORL-1 and μ-Opioid Receptors.,  7  (9): [PMID:27660683] [10.1021/acsmedchemlett.6b00277]

Source

Source(1):

• Scientific Literature