(S)-(3-aminopiperidin-1-yl)(4-(3-(isoquinolin-6-yl)imidazo[1,2-b]pyridazin-6-yl)phenyl)methanone

ID: ALA4878199

PubChem CID: 163322385

Max Phase: Preclinical

Molecular Formula: C27H24N6O

Molecular Weight: 448.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4n3)cc2)C1

Standard InChI:  InChI=1S/C27H24N6O/c28-23-2-1-13-32(17-23)27(34)19-5-3-18(4-6-19)24-9-10-26-30-16-25(33(26)31-24)21-7-8-22-15-29-12-11-20(22)14-21/h3-12,14-16,23H,1-2,13,17,28H2/t23-/m0/s1

Standard InChI Key:  RKNGTCDEHZFRSK-QHCPKHFHSA-N

Molfile:  

 
     RDKit          2D

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  5 34  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4878199

   ---

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: 448.53

Molecular Weight (Monoisotopic): 448.2012

AlogP: 4.17

#Rotatable Bonds: 3

Polar Surface Area: 89.41

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.41

CX LogP: 2.99

CX LogD: 1.01

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.36

References

1. Bu H, Yuan X, Wu H, Zhou J, Zhang H..  (2021)  Design, synthesis and biological evaluation of imidazopyridazine derivatives containing isoquinoline group as potent MNK1/2 inhibitors.,  40  [PMID:33971490] [10.1016/j.bmc.2021.116186]

Source

Source(1):

• Scientific Literature