2-(4-(Benzo[c][1,2,5]thiadiazol-5-yl)-3-(6-methylpyridin-2-yl)-1H-pyrazol-1-yl)-N-phenylacetamide

ID: ALA4569982

PubChem CID: 155551667

Max Phase: Preclinical

Molecular Formula: C23H18N6OS

Molecular Weight: 426.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nn(CC(=O)Nc3ccccc3)cc2-c2ccc3nsnc3c2)n1

Standard InChI:  InChI=1S/C23H18N6OS/c1-15-6-5-9-20(24-15)23-18(16-10-11-19-21(12-16)28-31-27-19)13-29(26-23)14-22(30)25-17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,25,30)

Standard InChI Key:  SGRUFRVQDUAMQS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.7075   -3.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9586   -4.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7353   -5.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9610   -5.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714   -6.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569982

   ---

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: 426.51

Molecular Weight (Monoisotopic): 426.1263

AlogP: 4.56

#Rotatable Bonds: 5

Polar Surface Area: 85.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.27

CX Basic pKa: 1.81

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.91

References

1. Zhu WJ, Cui BW, Wang HM, Nan JX, Piao HR, Lian LH, Jin CH..  (2019)  Design, synthesis, and antifibrosis evaluation of 4-(benzo-[c][1,2,5]thiadiazol-5-yl)-3(5)-(6-methyl- pyridin-2-yl)pyrazole and 3(5)-(6-methylpyridin- 2-yl)-4-(thieno-[3,2,-c]pyridin-2-yl)pyrazole derivatives.,  180  [PMID:31299584] [10.1016/j.ejmech.2019.07.013]

Source

Source(1):

• Scientific Literature