(S)-2-(3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl)-5-(2-methyl-2H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)phenol

ID: ALA4878942

PubChem CID: 156887473

Max Phase: Preclinical

Molecular Formula: C22H23N9O

Molecular Weight: 429.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1nc2cc(-c3ccc(-c4cnc(N5CCN[C@@H](C6CC6)C5)nn4)c(O)c3)cnc2n1

Standard InChI:  InChI=1S/C22H23N9O/c1-30-28-17-8-15(10-24-21(17)29-30)14-4-5-16(20(32)9-14)18-11-25-22(27-26-18)31-7-6-23-19(12-31)13-2-3-13/h4-5,8-11,13,19,23,32H,2-3,6-7,12H2,1H3/t19-/m1/s1

Standard InChI Key:  XPFXECYOGIGZKR-LJQANCHMSA-N

Molfile:  

 
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   35.6079   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6079   -2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3210   -2.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0341   -2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0341   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3210   -1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3206   -3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6034   -3.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.6031   -4.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3191   -5.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0370   -4.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0339   -3.9044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3226   -5.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6059   -6.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6067   -7.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3233   -7.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0406   -7.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0364   -6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8912   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7503   -5.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3254   -8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6095   -8.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6113   -9.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0398   -8.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0452   -9.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3326  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5113  -10.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3345  -10.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6659  -10.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7561  -11.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4809   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0682   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  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
  3  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
 10 13  1  0
  1 19  1  6
 18 20  1  0
 21 22  1  0
 22 23  2  0
 23 26  1  0
 25 24  1  0
 24 21  2  0
 16 21  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
 28 30  1  0
 31 19  1  0
 32 31  1  0
 19 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878942

   ---

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: 429.49

Molecular Weight (Monoisotopic): 429.2026

AlogP: 1.78

#Rotatable Bonds: 4

Polar Surface Area: 117.77

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.02

CX Basic pKa: 8.98

CX LogP: 1.13

CX LogD: 0.75

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -0.48

References

1. Sabnis RW..  (2021)  Novel Substituted Heteroaryl Compounds for Treating Huntington's Disease.,  12  (12.0): [PMID:34917244] [10.1021/acsmedchemlett.1c00607]

Source

Source(1):

• Scientific Literature