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

ID: ALA4743319

PubChem CID: 139536927

Max Phase: Preclinical

Molecular Formula: C22H29N7O

Molecular Weight: 407.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(-c3cnc(NC4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)cn1

Standard InChI:  InChI=1S/C22H29N7O/c1-21(2)9-16(10-22(3,4)28-21)25-20-23-12-18(26-27-20)17-7-6-14(8-19(17)30)15-11-24-29(5)13-15/h6-8,11-13,16,28,30H,9-10H2,1-5H3,(H,23,25,27)

Standard InChI Key:  TWAQQEOIIQZKOT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   17.5242   -2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7070   -2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1156   -3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0013   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4097   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8867   -4.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8856   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5936   -5.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3033   -4.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3046   -4.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5918   -3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953   -6.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8858   -6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8853   -7.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5934   -7.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3036   -7.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3007   -6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5937   -8.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9331   -9.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1865   -9.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0038   -9.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2553   -9.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0073   -6.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5894   -2.9259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2959   -2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0067   -2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7129   -1.7007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2936   -1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4849  -10.5701    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  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
 26 27  1  0
 26 29  1  0
 27  2  1  0
  2 28  1  0
 28  5  1  0
  5 29  1  0
 22 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743319

   ---

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: 407.52

Molecular Weight (Monoisotopic): 407.2434

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 100.78

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.05

CX Basic pKa: 10.34

CX LogP: 0.93

CX LogD: 0.27

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.15

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