N-(1-benzylpiperidin-4-yl)-N-(4-phenylthiazol-2-yl)propionamide

ID: ALA5287561

Max Phase: Preclinical

Molecular Formula: C24H27N3OS

Molecular Weight: 405.57

Names and Identifiers

Canonical SMILES:  CCC(=O)N(c1nc(-c2ccccc2)cs1)C1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C24H27N3OS/c1-2-23(28)27(24-25-22(18-29-24)20-11-7-4-8-12-20)21-13-15-26(16-14-21)17-19-9-5-3-6-10-19/h3-12,18,21H,2,13-17H2,1H3

Standard InChI Key:  UMRYFRMGXALPQJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287561

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 405.57

Molecular Weight (Monoisotopic): 405.1875

AlogP: 5.22

#Rotatable Bonds: 6

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.81

CX LogP: 4.90

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.67

References

1. Zhuang T, Xiong J, Hao S, Du W, Liu Z, Liu B, Zhang G, Chen Y..  (2021)  Bifunctional μ opioid and σ₁ receptor ligands as novel analgesics with reduced side effects.,  223  [PMID:34175542] [10.1016/j.ejmech.2021.113658]

Source

Source(1):

• Scientific Literature