8-(dimethylamino)-2-(2-(1-methoxycyclobutyl)ethyl)-8-(thiophen-2-yl)-2-azaspiro[4.5]decan-3-one

ID: ALA4466096

Chembl Id: CHEMBL4466096

PubChem CID: 118662342

Max Phase: Preclinical

Molecular Formula: C22H34N2O2S

Molecular Weight: 390.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1(CCN2CC3(CCC(c4cccs4)(N(C)C)CC3)CC2=O)CCC1

Standard InChI:  InChI=1S/C22H34N2O2S/c1-23(2)22(18-6-4-15-27-18)11-9-20(10-12-22)16-19(25)24(17-20)14-13-21(26-3)7-5-8-21/h4,6,15H,5,7-14,16-17H2,1-3H3

Standard InChI Key:  BOHJKGADBUZLAU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4466096

   ---

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: 390.59

Molecular Weight (Monoisotopic): 390.2341

AlogP: 4.26

#Rotatable Bonds: 6

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.51

CX LogP: 2.99

CX LogD: 0.89

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: 0.13

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]

2. 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