ID: ALA1867804

Max Phase: Preclinical

Molecular Formula: C21H21N5O4S

Molecular Weight: 439.50

Molecule Type: Small molecule

Representations

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

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

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: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

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