1-(4-(2-benzyl-2H-pyrazolo[4,3-b]pyridin-5-yl)piperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone

ID: ALA5282149

Max Phase: Preclinical

Molecular Formula: C25H23Cl2N5O

Molecular Weight: 480.40

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3nn(Cc4ccccc4)cc3n2)CC1

Standard InChI:  InChI=1S/C25H23Cl2N5O/c26-20-7-6-19(14-21(20)27)15-25(33)31-12-10-30(11-13-31)24-9-8-22-23(28-24)17-32(29-22)16-18-4-2-1-3-5-18/h1-9,14,17H,10-13,15-16H2

Standard InChI Key:  QYWGWCQMXFPRHE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -5.7995   -0.4122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.3468    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    1.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    1.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
 27 32  2  0
  1 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282149

   ---

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: 480.40

Molecular Weight (Monoisotopic): 479.1280

AlogP: 4.68

#Rotatable Bonds: 5

Polar Surface Area: 54.26

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.38

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.84

References

1. Oboh E, Teixeira JE, Schubert TJ, Maribona AS, Denman BN, Patel R, Huston CD, Meyers MJ..  (2023)  Structure-Activity relationships of replacements for the triazolopyridazine of Anti-Cryptosporidium lead SLU-2633.,  86  [PMID:37148788] [10.1016/j.bmc.2023.117295]

Source

Source(1):

• Scientific Literature