2-(4-amino-2-(4-fluorophenyl)-7-oxo-6,7-dihydro-2H-pyrazolo[4,3-d]pyridazin-3-yl)-3-methyl-N-(3-(trifluoromethyl)phenyl)benzofuran-6-carboxamide

ID: ALA5088050

PubChem CID: 166634598

Max Phase: Preclinical

Molecular Formula: C28H18F4N6O3

Molecular Weight: 562.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c3c(N)n[nH]c(=O)c3nn2-c2ccc(F)cc2)oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc12

Standard InChI:  InChI=1S/C28H18F4N6O3/c1-13-19-10-5-14(26(39)34-17-4-2-3-15(12-17)28(30,31)32)11-20(19)41-24(13)23-21-22(27(40)36-35-25(21)33)37-38(23)18-8-6-16(29)7-9-18/h2-12H,1H3,(H2,33,35)(H,34,39)(H,36,40)

Standard InChI Key:  AAKMXHZQSSFMHJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
    2.0430  -16.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430  -17.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535  -16.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483  -16.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535  -17.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540  -17.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242  -18.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290  -18.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561  -18.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542  -17.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629  -18.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847  -17.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976  -17.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669  -17.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394  -18.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432  -17.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693  -16.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970  -16.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736  -16.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7521  -16.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993  -15.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816  -19.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624  -16.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362  -17.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3565  -16.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1338  -16.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7378  -15.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5638  -14.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804  -14.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798  -15.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390  -19.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305  -20.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403  -20.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584  -20.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649  -20.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528  -19.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697  -21.6037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034  -13.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2058  -13.3573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240  -13.6640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853  -13.1163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
 10 11  2  0
 11 14  1  0
 13 12  1  0
 12 10  1  0
  9 10  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 11 22  1  0
  3 23  1  0
  2 24  2  0
 20 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
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
  8 31  1  0
 34 37  1  0
 29 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5088050

   ---

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: 562.48

Molecular Weight (Monoisotopic): 562.1377

AlogP: 5.82

#Rotatable Bonds: 4

Polar Surface Area: 131.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa: 0.75

CX LogP: 4.93

CX LogD: 4.91

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -1.39

References

1. Tan X, Li C, Yang R, Zhao S, Li F, Li X, Chen L, Wan X, Liu X, Yang T, Tong X, Xu T, Cui R, Jiang H, Zhang S, Liu H, Zheng M..  (2022)  Discovery of Pyrazolo[3,4-d]pyridazinone Derivatives as Selective DDR1 Inhibitors via Deep Learning Based Design, Synthesis, and Biological Evaluation.,  65  (1.0): [PMID:34821145] [10.1021/acs.jmedchem.1c01205]

Source

Source(1):

• Scientific Literature