1-((1-(3-(2-allylphenoxy)-2-hydroxypropyl)piperidin-4-yl)methyl)piperidine-2,6-dione

ID: ALA1085009

PubChem CID: 46889767

Max Phase: Preclinical

Molecular Formula: C23H32N2O4

Molecular Weight: 400.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCc1ccccc1OCC(O)CN1CCC(CN2C(=O)CCCC2=O)CC1

Standard InChI:  InChI=1S/C23H32N2O4/c1-2-6-19-7-3-4-8-21(19)29-17-20(26)16-24-13-11-18(12-14-24)15-25-22(27)9-5-10-23(25)28/h2-4,7-8,18,20,26H,1,5-6,9-17H2

Standard InChI Key:  YLVVPHSFBDIKPJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.8619   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8470    1.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3027    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1085009

   1-((1-(3-(2-Allylphenoxy)-2-hydroxypropyl)piperidin-4-yl)methyl)piperidine-2,6-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.52

Molecular Weight (Monoisotopic): 400.2362

AlogP: 2.41

#Rotatable Bonds: 9

Polar Surface Area: 70.08

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.54

CX LogP: 2.27

CX LogD: 1.10

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -0.73

References

1. Tasler S, Baumgartner R, Aschenbrenner A, Ammendola A, Wolf K, Wieber T, Schachtner J, Blisse M, Quotschalla U, Ney P..  (2010)  A vHTS approach for the identification of beta-adrenoceptor ligands.,  20  (11): [PMID:20434333] [10.1016/j.bmcl.2010.04.009]

Source

Source(1):

• Scientific Literature