US8575145, 86

ID: ALA3660082

PubChem CID: 58303739

Max Phase: Preclinical

Molecular Formula: C24H27N5O2

Molecular Weight: 417.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN(CCO)CC1

Standard InChI:  InChI=1S/C24H27N5O2/c1-24(10-13-28(14-11-24)15-16-30)17-31-20-6-4-5-18-8-9-19(25-22(18)20)23-27-26-21-7-2-3-12-29(21)23/h2-9,12,30H,10-11,13-17H2,1H3

Standard InChI Key:  HFWFTPAPYFCKSG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.5141   -6.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189   -7.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3660082

   2-[4-Methyl-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidin-1-yl]ethanol

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: 417.51

Molecular Weight (Monoisotopic): 417.2165

AlogP: 3.42

#Rotatable Bonds: 6

Polar Surface Area: 75.78

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.10

CX LogP: 2.39

CX LogD: 0.69

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.20

References

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

Source

Source(1):

• BindingDB Database