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

ID: ALA4514375

PubChem CID: 155539358

Max Phase: Preclinical

Molecular Formula: C16H13N7O

Molecular Weight: 319.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1Cn1cnnn1

Standard InChI:  InChI=1S/C16H13N7O/c24-16(19-13-5-6-15-12(7-13)8-17-20-15)14-4-2-1-3-11(14)9-23-10-18-21-22-23/h1-8,10H,9H2,(H,17,20)(H,19,24)

Standard InChI Key:  KCHFQDNVLQDCGF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   44.0815   -6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0804   -6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7884   -7.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7866   -5.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4952   -6.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5000   -6.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2801   -7.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.7574   -6.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.2723   -5.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3737   -5.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6661   -6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9583   -5.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6663   -6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9617   -4.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2548   -4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5462   -4.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5490   -5.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2565   -6.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6703   -4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6721   -3.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.3327   -3.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0819   -2.3223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2646   -2.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0105   -3.0972    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  1  0
  8  9  2  0
  9  5  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514375

   ---

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: 319.33

Molecular Weight (Monoisotopic): 319.1182

AlogP: 1.85

#Rotatable Bonds: 4

Polar Surface Area: 101.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.19

CX Basic pKa: 1.71

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -2.65

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