5-(((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)thio)-3-(p-tolyl)-1,2,4-oxadiazole

ID: ALA5279880

Max Phase: Preclinical

Molecular Formula: C24H20N6O2S

Molecular Weight: 456.53

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c(CSc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1

Standard InChI:  InChI=1S/C24H20N6O2S/c1-16-3-5-17(6-4-16)22-26-24(32-29-22)33-15-21-27-28-23(18-11-13-25-14-12-18)30(21)19-7-9-20(31-2)10-8-19/h3-14H,15H2,1-2H3

Standard InChI Key:  NMOZHHGBLJZLFQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279880

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.53

Molecular Weight (Monoisotopic): 456.1368

AlogP: 4.99

#Rotatable Bonds: 7

Polar Surface Area: 91.75

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.62

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.32

Np Likeness Score: -1.90

References

1. Phull MS, Jadav SS, Gundla R, Mainkar PS..  (2021)  A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors.,  212  [PMID:33445154] [10.1016/j.ejmech.2020.113149]

Source

Source(1):

• Scientific Literature