N-(3-Cyanophenyl)-2-(3-(6-methylpyridin-2-yl)-4-(thieno[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl)acetamide

ID: ALA4531718

PubChem CID: 155546431

Max Phase: Preclinical

Molecular Formula: C25H18N6OS

Molecular Weight: 450.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2cc3cnccc3s2)n1

Standard InChI:  InChI=1S/C25H18N6OS/c1-16-4-2-7-21(28-16)25-20(23-11-18-13-27-9-8-22(18)33-23)14-31(30-25)15-24(32)29-19-6-3-5-17(10-19)12-26/h2-11,13-14H,15H2,1H3,(H,29,32)

Standard InChI Key:  LKUXFOGPQZASDQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   46.6128  -23.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531718

   ---

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: 450.53

Molecular Weight (Monoisotopic): 450.1263

AlogP: 5.04

#Rotatable Bonds: 5

Polar Surface Area: 96.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.96

CX Basic pKa: 3.67

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -2.10

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