SID24390092

ID: ALA1867804

Chembl Id: CHEMBL1867804

PubChem CID: 16013186

Max Phase: Preclinical

Molecular Formula: C21H21N5O4S

Molecular Weight: 439.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1

Standard InChI:  InChI=1S/C21H21N5O4S/c1-13-23-24-21(26(13)15-6-8-16(27-2)9-7-15)31-12-19-22-20(25-30-19)14-5-10-17(28-3)18(11-14)29-4/h5-11H,12H2,1-4H3

Standard InChI Key:  HQPRJYQZDYZZOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1867804

   3-(3,4-dimethoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}methyl)-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: 439.50

Molecular Weight (Monoisotopic): 439.1314

AlogP: 3.94

#Rotatable Bonds: 8

Polar Surface Area: 97.32

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.89

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

2. Shultz MD, Kirby CA, Stams T, Chin DN, Blank J, Charlat O, Cheng H, Cheung A, Cong F, Feng Y, Fortin PD, Hood T, Tyagi V, Xu M, Zhang B, Shao W..  (2012)  [1,2,4]triazol-3-ylsulfanylmethyl)-3-phenyl-[1,2,4]oxadiazoles: antagonists of the Wnt pathway that inhibit tankyrases 1 and 2 via novel adenosine pocket binding.,  55  (3): [PMID:22260203] [10.1021/jm2011222]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays