N-(3-amino-1H-indazol-5-yl)-2-(1H-tetrazol-1-yl)benzamide

ID: ALA4532227

PubChem CID: 155546474

Max Phase: Preclinical

Molecular Formula: C15H12N8O

Molecular Weight: 320.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c2ccc(NC(=O)c3ccccc3-n3cnnn3)cc12

Standard InChI:  InChI=1S/C15H12N8O/c16-14-11-7-9(5-6-12(11)19-20-14)18-15(24)10-3-1-2-4-13(10)23-8-17-21-22-23/h1-8H,(H,18,24)(H3,16,19,20)

Standard InChI Key:  STPYXVZJJSLSLL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   10.8738  -19.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8727  -20.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5807  -21.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2904  -20.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2876  -19.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5789  -19.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9937  -19.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7030  -19.8760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9906  -18.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4091  -19.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1168  -19.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1056  -18.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4029  -18.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8198  -18.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8264  -19.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6034  -19.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0772  -19.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5928  -18.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9995  -21.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0000  -21.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7796  -22.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2610  -21.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7788  -20.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8622  -20.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  2  0
 11 15  1  0
 14 12  1  0
 12 13  2  0
 13 10  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 16 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4532227

   ---

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: 320.32

Molecular Weight (Monoisotopic): 320.1134

AlogP: 1.37

#Rotatable Bonds: 3

Polar Surface Area: 127.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.49

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -2.48

References

1. Egyed A, Bajusz D, Keserű GM..  (2019)  The impact of binding site waters on the activity/selectivity trade-off of Janus kinase 2 (JAK2) inhibitors.,  27  (8): [PMID:30833158] [10.1016/j.bmc.2019.02.029]

Source

Source(1):

• Scientific Literature