2-chloro-N-(1H-indazol-5-yl)-6-(1H-tetrazol-1-yl)benzamide

ID: ALA4483633

PubChem CID: 155540345

Max Phase: Preclinical

Molecular Formula: C15H10ClN7O

Molecular Weight: 339.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2[nH]ncc2c1)c1c(Cl)cccc1-n1cnnn1

Standard InChI:  InChI=1S/C15H10ClN7O/c16-11-2-1-3-13(23-8-18-21-22-23)14(11)15(24)19-10-4-5-12-9(6-10)7-17-20-12/h1-8H,(H,17,20)(H,19,24)

Standard InChI Key:  BCOJUZOSKBNNMP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.6937  -20.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925  -20.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006  -21.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102  -20.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074  -20.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988  -19.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136  -19.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228  -20.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105  -18.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290  -19.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366  -20.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255  -18.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227  -18.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6397  -18.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462  -19.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4233  -19.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970  -19.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127  -18.5402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193  -21.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199  -22.0814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995  -22.3342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808  -21.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986  -21.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963  -18.8116    0.0000 Cl  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
  6 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483633

   ---

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: 339.75

Molecular Weight (Monoisotopic): 339.0635

AlogP: 2.44

#Rotatable Bonds: 3

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: 2.03

CX LogD: 2.03

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -2.86

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