US8575145, 130::US8575145, 99/100

ID: ALA3660090

PubChem CID: 58303673

Max Phase: Preclinical

Molecular Formula: C22H22FN5O

Molecular Weight: 391.45

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc2nnc(-c3ccc4cccc(OC5CCNCCC5F)c4n3)n2c1

Standard InChI:  InChI=1S/C22H22FN5O/c1-14-5-8-20-26-27-22(28(20)13-14)17-7-6-15-3-2-4-19(21(15)25-17)29-18-10-12-24-11-9-16(18)23/h2-8,13,16,18,24H,9-12H2,1H3

Standard InChI Key:  RMWWTXNOTVLFAD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.8837    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8858   -0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202   -1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -3.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -2.9814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8971   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -3.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9125   -6.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -5.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -5.7016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  8 28  1  0
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 29  2  2  0
M  END

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

Associated Targets(non-human)

Pim3 Serine/threonine-protein kinase pim-3 (68 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: 391.45Molecular Weight (Monoisotopic): 391.1808AlogP: 3.72#Rotatable Bonds: 3
Polar Surface Area: 64.34Molecular Species: BASEHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.85CX LogP: 2.63CX LogD: 0.24
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.58Np Likeness Score: -1.12

References

1.  (2013)  Triazolopyridine compounds as PIM kinase inhibitors, 

Source

Source(1):