(3S,4r,5R)-3,5-diamino-1-(3-(2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-ylamino)pyridin-4-yl)piperidin-4-ol

ID: ALA3950251

Chembl Id: CHEMBL3950251

PubChem CID: 134146922

Max Phase: Preclinical

Molecular Formula: C22H22F2N8O

Molecular Weight: 452.47

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@H](N)[C@H]1O

Standard InChI:  InChI=1S/C22H22F2N8O/c23-13-2-1-3-14(24)20(13)17-5-4-12-8-28-22(32(12)30-17)29-18-9-27-7-6-19(18)31-10-15(25)21(33)16(26)11-31/h1-9,15-16,21,33H,10-11,25-26H2,(H,28,29)/t15-,16+,21+

Standard InChI Key:  GEYAXZBDDHIAPF-JIPZTSHUSA-N

Alternative Forms

  1. Parent:

    ALA3950251

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Associated Targets(Human)

PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIM2 Tchem Serine/threonine-protein kinase PIM2 (5873 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIM1 Tchem Serine/threonine-protein kinase PIM (115 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 452.47Molecular Weight (Monoisotopic): 452.1885AlogP: 1.65#Rotatable Bonds: 4
Polar Surface Area: 130.62Molecular Species: BASEHBA: 9HBD: 4
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.78CX Basic pKa: 9.37CX LogP: 1.36CX LogD: -1.67
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.37Np Likeness Score: -1.02

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]

Source