2-(3,4-dichlorophenyl)-1-(4-(2-methylbenzo[d]thiazol-5-yl)piperazin-1-yl)ethanone

ID: ALA5286521

Max Phase: Preclinical

Molecular Formula: C20H19Cl2N3OS

Molecular Weight: 420.37

Names and Identifiers

Canonical SMILES:  Cc1nc2cc(N3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)ccc2s1

Standard InChI:  InChI=1S/C20H19Cl2N3OS/c1-13-23-18-12-15(3-5-19(18)27-13)24-6-8-25(9-7-24)20(26)11-14-2-4-16(21)17(22)10-14/h2-5,10,12H,6-9,11H2,1H3

Standard InChI Key:  DHZGDYQYVDTWLJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.1163   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2603   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9749   -2.0614    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -0.4122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4567    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.9240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286521

   ---

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: 420.37

Molecular Weight (Monoisotopic): 419.0626

AlogP: 4.80

#Rotatable Bonds: 3

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.36

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -2.03

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