N-(3-amino-1H-indazol-5-yl)-2,5-dichlorobenzamide

ID: ALA4559204

PubChem CID: 155557901

Max Phase: Preclinical

Molecular Formula: C14H10Cl2N4O

Molecular Weight: 321.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1n[nH]c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc12

Standard InChI:  InChI=1S/C14H10Cl2N4O/c15-7-1-3-11(16)9(5-7)14(21)18-8-2-4-12-10(6-8)13(17)20-19-12/h1-6H,(H,18,21)(H3,17,19,20)

Standard InChI Key:  SKOQHXLYOSRIPC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.6964   -2.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6952   -3.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4033   -3.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1129   -3.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1101   -2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4015   -1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8213   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8226   -4.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5283   -3.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2367   -3.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2333   -4.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9409   -4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9369   -3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6450   -3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6520   -4.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4326   -4.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9081   -3.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4213   -3.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6671   -2.4968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4031   -4.3652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3990   -1.0934    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
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  2  0
 14 13  2  0
 13 10  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 18 19  1  0
  3 20  1  0
  6 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559204

   ---

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: 321.17

Molecular Weight (Monoisotopic): 320.0232

AlogP: 3.70

#Rotatable Bonds: 2

Polar Surface Area: 83.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.49

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: -1.99

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