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

ID: ALA4474067

Chembl Id: CHEMBL4474067

PubChem CID: 155536757

Max Phase: Preclinical

Molecular Formula: C21H34N2OS

Molecular Weight: 362.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccsc1C1(N(C)C)CCC2(CCN(C(=O)CC(C)C)C2)CC1

Standard InChI:  InChI=1S/C21H34N2OS/c1-16(2)14-18(24)23-12-11-20(15-23)7-9-21(10-8-20,22(4)5)19-17(3)6-13-25-19/h6,13,16H,7-12,14-15H2,1-5H3

Standard InChI Key:  JMDXYPSUGVCCHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4474067

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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: 362.58

Molecular Weight (Monoisotopic): 362.2392

AlogP: 4.65

#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: 4.26

CX LogD: 1.92

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -0.91

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