1-(1H-Indazol-6-yl)-6-(1-(2-methylbenzyl)-1H-pyrazol-5-yl)-1H-benzo[d][1,2,3]triazole

ID: ALA4547622

PubChem CID: 155553286

Max Phase: Preclinical

Molecular Formula: C24H19N7

Molecular Weight: 405.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1Cn1nccc1-c1ccc2nnn(-c3ccc4cn[nH]c4c3)c2c1

Standard InChI:  InChI=1S/C24H19N7/c1-16-4-2-3-5-19(16)15-30-23(10-11-26-30)17-7-9-21-24(12-17)31(29-28-21)20-8-6-18-14-25-27-22(18)13-20/h2-14H,15H2,1H3,(H,25,27)

Standard InChI Key:  PNXPPGJSMZYLIR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
   24.1853  -15.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8949  -15.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8921  -14.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1835  -13.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4731  -15.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4743  -14.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6940  -13.9554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2089  -14.6194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6920  -15.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4368  -16.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6317  -16.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7355  -17.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9855  -16.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6079  -15.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6947  -16.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4984  -16.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9100  -15.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3581  -15.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9282  -17.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3798  -17.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6309  -17.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7148  -18.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5156  -18.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5255  -14.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3019  -14.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9090  -14.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6848  -14.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8528  -13.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2390  -12.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4655  -13.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8545  -12.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
 10 11  2  0
 11 20  1  0
 19 12  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  2 14  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 18 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547622

   ---

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: 405.47

Molecular Weight (Monoisotopic): 405.1702

AlogP: 4.52

#Rotatable Bonds: 4

Polar Surface Area: 77.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.86

CX Basic pKa: 2.18

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 6

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -2.21

References

1. Beatty JW, Lindsey EA, Thomas-Tran R, Debien L, Mandal D, Jeffrey JL, Tran AT, Fournier J, Jacob SD, Yan X, Drew SL, Ginn E, Chen A, Pham AT, Zhao S, Jin L, Young SW, Walker NP, Leleti MR, Moschütz S, Sträter N, Powers JP, Lawson KV..  (2020)  Discovery of Potent and Selective Non-Nucleotide Small Molecule Inhibitors of CD73.,  63  (8): [PMID:32212732] [10.1021/acs.jmedchem.9b01713]

Source

Source(1):

• Scientific Literature