5-(1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyltetrahydro-2H-pyran-4-yl)-1H-pyrazol-5-yl)-2-methylpyridine

ID: ALA4294178

PubChem CID: 73293612

Max Phase: Preclinical

Molecular Formula: C25H31N3O2

Molecular Weight: 405.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C)nc1

Standard InChI:  InChI=1S/C25H31N3O2/c1-17-11-12-18(16-26-17)22-13-20(19-14-24(2,3)30-25(4,5)15-19)27-28(22)21-9-7-8-10-23(21)29-6/h7-13,16,19H,14-15H2,1-6H3

Standard InChI Key:  ACOTUHHBXOJGFA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   42.7209  -21.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.5005  -19.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3218  -19.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5803  -18.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   38.5213  -17.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   38.0829  -18.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8633  -19.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3369  -17.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.0444  -17.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0276  -20.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0226  -20.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4355  -20.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7343  -19.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1321  -17.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 11 18  1  0
 13 24  1  0
 24 25  1  0
  8 26  1  0
 26 27  1  0
 26 29  1  0
 27  5  1  0
  5 28  1  0
 28  2  1  0
  2 29  1  0
 21 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4294178

   5-[2-(2-Methoxyphenyl)-5-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-3-yl]-2-methylpyridine

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: 405.54

Molecular Weight (Monoisotopic): 405.2416

AlogP: 5.70

#Rotatable Bonds: 4

Polar Surface Area: 49.17

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.08

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -0.57

References

1. Wall MJ, Subasinghe NL, Winters MP, Lubin ML, Finley MFA, Qin N, Brandt MR, Neeper MP, Schneider CR, Colburn RW, Flores CM, Sui Z..  (2018)  Discovery and optimization of a novel series of pyrazolyltetrahydropyran N-type calcium channel (Cav 2.2) blockers for the treatment of pain.,  28  (23-24): [PMID:30337231] [10.1016/j.bmcl.2018.10.007]

Source

Source(1):

• Scientific Literature