4-(5-(imidazo[1,2-b]pyridazin-3-yl)pyrimidin-2-ylamino)-N-(2-methoxyethyl)benzenesulfonamide

ID: ALA4584344

PubChem CID: 155566560

Max Phase: Preclinical

Molecular Formula: C19H19N7O3S

Molecular Weight: 425.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNS(=O)(=O)c1ccc(Nc2ncc(-c3cnc4cccnn34)cn2)cc1

Standard InChI:  InChI=1S/C19H19N7O3S/c1-29-10-9-24-30(27,28)16-6-4-15(5-7-16)25-19-21-11-14(12-22-19)17-13-20-18-3-2-8-23-26(17)18/h2-8,11-13,24H,9-10H2,1H3,(H,21,22,25)

Standard InChI Key:  NVXCHWIKSUXHPJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   34.2429  -17.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8367  -16.9929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.4219  -17.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4079  -15.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4068  -16.5808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1220  -16.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8388  -16.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8359  -15.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1202  -15.3431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6930  -15.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9783  -15.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2635  -15.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5492  -15.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5490  -16.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2689  -16.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9802  -16.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5547  -16.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6419  -17.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4490  -17.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3040  -16.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.8556  -17.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6602  -17.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9142  -16.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3616  -15.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5591  -15.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1234  -16.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4088  -16.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6937  -16.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9791  -16.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2641  -16.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  2  0
 18 19  1  0
 19 21  2  0
 20 17  1  0
  7 17  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 14  2  1  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4584344

   ---

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: 425.47

Molecular Weight (Monoisotopic): 425.1270

AlogP: 1.85

#Rotatable Bonds: 8

Polar Surface Area: 123.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.61

CX Basic pKa: 2.69

CX LogP: 1.20

CX LogD: 1.20

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.94

References

1. Tadesse S, Caldon EC, Tilley W, Wang S..  (2019)  Cyclin-Dependent Kinase 2 Inhibitors in Cancer Therapy: An Update.,  62  (9): [PMID:30543440] [10.1021/acs.jmedchem.8b01469]

Source

Source(1):

• Scientific Literature