N-(4-((3S,5R)-3-amino-5-methylpiperidin-1-yl)pyridin-3-yl)-2-(3-fluoropyridin-2-yl)imidazo[1,5-b]pyridazin-7-amine

ID: ALA3913540

Chembl Id: CHEMBL3913540

PubChem CID: 70983443

Max Phase: Preclinical

Molecular Formula: C22H23FN8

Molecular Weight: 418.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1C[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C1

Standard InChI:  InChI=1S/C22H23FN8/c1-14-9-15(24)13-30(12-14)20-6-8-25-11-19(20)28-22-27-10-16-4-5-18(29-31(16)22)21-17(23)3-2-7-26-21/h2-8,10-11,14-15H,9,12-13,24H2,1H3,(H,27,28)/t14-,15+/m1/s1

Standard InChI Key:  VHSCLASKZPNLMQ-CABCVRRESA-N

Alternative Forms

1. Parent:

   

   ALA3913540

   N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyridin-3-yl]-2-(3-fluoropyridin-2-yl)imidazo[1,5-b]pyridazin-7-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 418.48

Molecular Weight (Monoisotopic): 418.2030

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 97.26

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.89

CX LogP: 2.70

CX LogD: -0.51

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -1.29

References

1. Wurz RP, Sastri C, D'Amico DC, Herberich B, Jackson CLM, Pettus LH, Tasker AS, Wu B, Guerrero N, Lipford JR, Winston JT, Yang Y, Wang P, Nguyen Y, Andrews KL, Huang X, Lee MR, Mohr C, Zhang JD, Reid DL, Xu Y, Zhou Y, Wang HL..  (2016)  Discovery of imidazopyridazines as potent Pim-1/2 kinase inhibitors.,  26  (22): [PMID:27769621] [10.1016/j.bmcl.2016.09.067]

2.  (2015)  Bicyclic pyridazine compounds as Pim inhibitors, 

Source

Source(2):

• Scientific Literature
• BindingDB Database