3-(5-(2H-1,2,3,4-Tetrazol-5-yl)-1H-Indazol-3-yl)Thiophene

ID: ALA3986111

PubChem CID: 22479797

Max Phase: Preclinical

Molecular Formula: C12H8N6S

Molecular Weight: 268.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc(-c2n[nH]c3ccc(-c4nnn[nH]4)cc23)cs1

Standard InChI:  InChI=1S/C12H8N6S/c1-2-10-9(5-7(1)12-15-17-18-16-12)11(14-13-10)8-3-4-19-6-8/h1-6H,(H,13,14)(H,15,16,17,18)

Standard InChI Key:  BAWACFRRXKKDPX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   12.4711   -8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4699   -9.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1821   -9.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1803   -8.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8889   -8.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8937   -9.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6779   -9.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1594   -8.9169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6701   -8.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7578   -9.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118   -9.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4605  -10.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8686  -10.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719  -10.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9367  -10.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4635  -11.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9488  -11.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7226  -11.4213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7155  -10.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3986111

   3-(5-(2H-1,2,3,4-Tetrazol-5-Yl)-1H-Indazol-3-Yl)Thiophene

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 268.31

Molecular Weight (Monoisotopic): 268.0531

AlogP: 2.47

#Rotatable Bonds: 2

Polar Surface Area: 83.14

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: 1.52

CX LogP: 2.39

CX LogD: 0.79

Aromatic Rings: 4

Heavy Atoms: 19

QED Weighted: 0.58

Np Likeness Score: -2.40

References

1.  (2002)  Indazole derivatives as JNK inhibitors and compositions and methods related thereto, 

Source

Source(1):

• Patent Bioactivity Data