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

ID: ALA4776322

PubChem CID: 139536504

Max Phase: Preclinical

Molecular Formula: C22H28N6O2

Molecular Weight: 408.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(c1ncc(-c2ccc(-c3ncco3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1

Standard InChI:  InChI=1S/C22H28N6O2/c1-21(2)11-15(12-22(3,4)27-21)28(5)20-24-13-17(25-26-20)16-7-6-14(10-18(16)29)19-23-8-9-30-19/h6-10,13,15,27,29H,11-12H2,1-5H3

Standard InChI Key:  DAFHXYJYWZLBLR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.3931   -2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -2.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845   -3.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701   -1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556   -4.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -5.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -5.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -4.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607   -3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -6.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -6.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -7.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -8.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -7.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695   -6.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -8.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -9.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554  -10.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726  -10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -9.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -6.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -3.1405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756   -3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818   -1.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -1.9156    0.0000 C   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  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  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
M  END

Alternative Forms

1. Parent:

   

   ALA4776322

   ---

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: 408.51

Molecular Weight (Monoisotopic): 408.2274

AlogP: 3.64

#Rotatable Bonds: 4

Polar Surface Area: 100.20

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.70

CX Basic pKa: 10.34

CX LogP: 1.50

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.54

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