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

ID: ALA5274281

Max Phase: Preclinical

Molecular Formula: C20H28N6O4S

Molecular Weight: 448.55

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H28N6O4S/c1-6-30-17-8-7-15(31(28,29)25-14(11-27)9-12(2)3)10-16(17)19-21-18-13(4)24-26(5)20(18)23-22-19/h7-8,10,12,14,25,27H,6,9,11H2,1-5H3/t14-/m1/s1

Standard InChI Key:  QPMGWKYXVMQQCM-CQSZACIVSA-N

Molfile:  

 
     RDKit          2D

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   -0.0789    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.0307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3519   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4959    1.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2172    3.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 27  1  6
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 10 29  1  0
 29 30  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5274281

   ---

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: 448.55

Molecular Weight (Monoisotopic): 448.1893

AlogP: 1.82

#Rotatable Bonds: 9

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: 1.64

CX LogD: 1.64

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.54

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