3-(1H-indazol-5-yl)-N-propyl-imidazo[1,2-b]pyridazin-6-amine

ID: ALA5178368

Cas Number: 1333377-65-3

PubChem CID: 70679308

Product Number: C124894, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H16N6

Molecular Weight: 292.35

Names and Identifiers

Canonical SMILES:  CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1

Standard InChI:  InChI=1S/C16H16N6/c1-2-7-17-15-5-6-16-18-10-14(22(16)21-15)11-3-4-13-12(8-11)9-19-20-13/h3-6,8-10H,2,7H2,1H3,(H,17,21)(H,19,20)

Standard InChI Key:  CZZCAOGIEGXMBZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.6532   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -0.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -1.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -2.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    2.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    2.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  2  0
  3  8  1  0
  8  9  2  0
  9  7  1  0
 10  8  1  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 10 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 16  2  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5178368

   CHR-6494

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 292.35

Molecular Weight (Monoisotopic): 292.1436

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 70.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.83

CX Basic pKa: 4.03

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -2.08

References

1. Lee S, Kim J, Jo J, Chang JW, Sim J, Yun H..  (2021)  Recent advances in development of hetero-bivalent kinase inhibitors.,  216  [PMID:33730624] [10.1016/j.ejmech.2021.113318]

2. Zeinyeh W, Esvan YJ, Josselin B, Defois M, Baratte B, Knapp S, Chaikuad A, Anizon F, Giraud F, Ruchaud S, Moreau P..  (2022)  Synthesis and biological evaluation of Haspin inhibitors: Kinase inhibitory potency and cellular activity.,  236  [PMID:35447555] [10.1016/j.ejmech.2022.114369]

Source

Source(1):

• Scientific Literature