5-(7-fluoro-2-methyl-2H-indazol-5-yl)-2-(3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl)phenol

ID: ALA4847156

PubChem CID: 156887537

Max Phase: Preclinical

Molecular Formula: C22H22FN7O

Molecular Weight: 419.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CN(c2ncc(-c3ccc(-c4cc(F)c5nn(C)cc5c4)cc3O)nn2)CCN1

Standard InChI:  InChI=1S/C22H22FN7O/c1-13-11-30(6-5-24-13)22-25-10-19(26-27-22)17-4-3-14(9-20(17)31)15-7-16-12-29(2)28-21(16)18(23)8-15/h3-4,7-10,12-13,24,31H,5-6,11H2,1-2H3

Standard InChI Key:  YHFYLKGTHBSEFH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.2539   -3.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5372   -4.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5451   -9.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725   -9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9778   -9.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2658  -10.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4444  -11.2027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2669  -11.2808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5980  -10.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8313  -10.3983    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4847156

   ---

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: 419.46

Molecular Weight (Monoisotopic): 419.1870

AlogP: 2.74

#Rotatable Bonds: 3

Polar Surface Area: 91.99

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.02

CX Basic pKa: 8.83

CX LogP: 2.13

CX LogD: 1.76

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -1.01

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