5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethyl-4-piperidyl)amino]-1,2,4-triazin-3-yl]phenol

ID: ALA4744003

PubChem CID: 139536980

Max Phase: Preclinical

Molecular Formula: C22H28FN7O

Molecular Weight: 425.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(c1cnc(-c2ccc(-c3cn[nH]c3F)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1

Standard InChI:  InChI=1S/C22H28FN7O/c1-21(2)9-14(10-22(3,4)29-21)30(5)18-12-24-20(28-26-18)15-7-6-13(8-17(15)31)16-11-25-27-19(16)23/h6-8,11-12,14,29,31H,9-10H2,1-5H3,(H,25,27)

Standard InChI Key:  RYDOWDXTCLYQEM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   12.1134   -2.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2962   -2.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7048   -3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777   -0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5905   -1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989   -0.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748   -5.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828   -5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8925   -5.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8938   -4.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810   -3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1845   -6.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   -6.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   -7.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -7.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8928   -7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8899   -6.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1829   -8.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -9.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757   -9.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5930   -9.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965   -6.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786   -2.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851   -2.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5959   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021   -1.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214   -8.9365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
  6  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  9 13  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
 16 19  1  0
 18 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 26 28  1  0
 26 30  1  0
 28  2  1  0
  2 29  1  0
 29  5  1  0
  5 30  1  0
 23 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744003

   ---

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: 425.51

Molecular Weight (Monoisotopic): 425.2339

AlogP: 3.52

#Rotatable Bonds: 4

Polar Surface Area: 102.85

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.92

CX Basic pKa: 10.34

CX LogP: 0.89

CX LogD: 0.88

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -0.82

References

1. Sabnis RW.  (2021)  Novel Substituted Monocyclic Heteroaryl Compounds for Treating Huntington's Disease.,  12  (1.0): [PMID:33488955] [10.1021/acsmedchemlett.0c00622]

Source

Source(1):

• Scientific Literature