(R)-3-(1,3-dimethyl-1H-pyrazolo[4,3-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(1-hydroxypropan-2-yl)benzenesulfonamide

ID: ALA5282145

Max Phase: Preclinical

Molecular Formula: C17H22N6O4S

Molecular Weight: 406.47

Names and Identifiers

Canonical SMILES:  CCOc1ccc(S(=O)(=O)N[C@H](C)CO)cc1-c1nnc2c(n1)c(C)nn2C

Standard InChI:  InChI=1S/C17H22N6O4S/c1-5-27-14-7-6-12(28(25,26)22-10(2)9-24)8-13(14)16-18-15-11(3)21-23(4)17(15)20-19-16/h6-8,10,22,24H,5,9H2,1-4H3/t10-/m1/s1

Standard InChI Key:  HEQVUFZFFQPOLX-SNVBAGLBSA-N

Molfile:  

 
     RDKit          2D

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    0.9928    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1511    0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4363    1.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676    0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464    2.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    2.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7075    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.4433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -1.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -2.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9947   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  1
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282145

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 406.47

Molecular Weight (Monoisotopic): 406.1423

AlogP: 0.79

#Rotatable Bonds: 7

Polar Surface Area: 132.12

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.19

CX Basic pKa: 1.01

CX LogP: 0.42

CX LogD: 0.42

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.81

References

1. Alizadeh SR, Ebrahimzadeh MA..  (2021)  Pyrazolotriazines: Biological activities, synthetic strategies and recent developments.,  223  [PMID:34147747] [10.1016/j.ejmech.2021.113537]

Source

Source(1):

• Scientific Literature