5-((5-(pyridin-4-yl)-1-o-tolyl-1H-imidazol-2-ylthio)methyl)-3-p-tolyl-1,2,4-oxadiazole

ID: ALA2325218

PubChem CID: 68166507

Max Phase: Preclinical

Molecular Formula: C25H21N5OS

Molecular Weight: 439.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2noc(CSc3ncc(-c4ccncc4)n3-c3ccccc3C)n2)cc1

Standard InChI:  InChI=1S/C25H21N5OS/c1-17-7-9-20(10-8-17)24-28-23(31-29-24)16-32-25-27-15-22(19-11-13-26-14-12-19)30(25)21-6-4-3-5-18(21)2/h3-15H,16H2,1-2H3

Standard InChI Key:  PTMMSUCJSLTCJY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   13.1793   -7.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532  -10.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8926   -9.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3756  -10.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6106   -7.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1804   -6.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713   -8.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 18  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2325218

   3-(4-Methylphenyl)-5-[[1-(2-methylphenyl)-5-pyridin-4-ylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole

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: 439.54

Molecular Weight (Monoisotopic): 439.1467

AlogP: 5.89

#Rotatable Bonds: 6

Polar Surface Area: 69.63

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.78

CX LogP: 6.07

CX LogD: 6.07

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -2.15

References

1. Voronkov A, Holsworth DD, Waaler J, Wilson SR, Ekblad B, Perdreau-Dahl H, Dinh H, Drewes G, Hopf C, Morth JP, Krauss S..  (2013)  Structural basis and SAR for G007-LK, a lead stage 1,2,4-triazole based specific tankyrase 1/2 inhibitor.,  56  (7): [PMID:23473363] [10.1021/jm4000566]

Source

Source(1):

• Scientific Literature