1-(8-(dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl)butan-1-one

ID: ALA4474989

Chembl Id: CHEMBL4474989

PubChem CID: 155537352

Max Phase: Preclinical

Molecular Formula: C20H32N2OS

Molecular Weight: 348.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(=O)N1CCC2(CCC(c3sccc3C)(N(C)C)CC2)C1

Standard InChI:  InChI=1S/C20H32N2OS/c1-5-6-17(23)22-13-12-19(15-22)8-10-20(11-9-19,21(3)4)18-16(2)7-14-24-18/h7,14H,5-6,8-13,15H2,1-4H3

Standard InChI Key:  CVCNKMWXNHLQIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4474989

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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: 348.56

Molecular Weight (Monoisotopic): 348.2235

AlogP: 4.41

#Rotatable Bonds: 4

Polar Surface Area: 23.55

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: 9.77

CX LogP: 3.98

CX LogD: 1.64

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -0.96

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