2-(2-(4-(2-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)ethyl)-5-p-tolyl-1,3,4-oxadiazole

ID: ALA2325499

PubChem CID: 49833459

Max Phase: Preclinical

Molecular Formula: C24H19ClN6O

Molecular Weight: 442.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nnc(CCc3nnc(-c4ccncc4)n3-c3ccccc3Cl)o2)cc1

Standard InChI:  InChI=1S/C24H19ClN6O/c1-16-6-8-18(9-7-16)24-30-28-22(32-24)11-10-21-27-29-23(17-12-14-26-15-13-17)31(21)20-5-3-2-4-19(20)25/h2-9,12-15H,10-11H2,1H3

Standard InChI Key:  BSGNOJZPCZALIF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   18.6897  -12.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3977  -12.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7349  -14.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9873  -14.9078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8045  -14.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0571  -14.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3857  -13.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3214  -13.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5042  -13.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2515  -14.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9126  -14.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4736  -14.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8665  -13.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0933  -14.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9255  -14.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313  -15.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3056  -15.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9816  -12.8333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1507  -15.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  8 18  1  0
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  2 31  1  0
 28 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2325499

   2-[2-[4-(2-Chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]ethyl]-5-(4-methylphenyl)-1,3,4-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: 442.91

Molecular Weight (Monoisotopic): 442.1309

AlogP: 5.13

#Rotatable Bonds: 6

Polar Surface Area: 82.52

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.77

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.91

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