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

ID: ALA4520187

PubChem CID: 155541940

Max Phase: Preclinical

Molecular Formula: C24H18FN5OS

Molecular Weight: 443.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H18FN5OS/c1-15-4-2-7-20(27-15)24-19(22-10-16-12-26-9-8-21(16)32-22)13-30(29-24)14-23(31)28-18-6-3-5-17(25)11-18/h2-13H,14H2,1H3,(H,28,31)

Standard InChI Key:  FHNPGFGSELVLOZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   27.0659  -21.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7747  -21.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8615  -22.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6611  -22.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0686  -21.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5207  -21.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2568  -23.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4790  -22.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8739  -23.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0410  -24.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8189  -24.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4297  -23.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9873  -25.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8853  -21.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2963  -22.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1135  -22.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8902  -23.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5246  -23.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1160  -24.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5264  -24.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3444  -24.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7504  -24.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3376  -23.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9749  -20.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3195  -21.6169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.7704  -21.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1764  -20.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7697  -19.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9572  -19.6084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5531  -20.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9621  -21.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5675  -24.0564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  1  2  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3  7  1  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  1 24  2  0
 24 27  1  0
 26 25  1  0
 25  1  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 22 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4520187

   ---

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: 443.51

Molecular Weight (Monoisotopic): 443.1216

AlogP: 5.31

#Rotatable Bonds: 5

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.81

CX Basic pKa: 3.67

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -2.06

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