10,11,12,13-Tetrahydrobenzo[4,5]thieno[3,2-e]bis([1,2,4]triazolo)[4,3-a:4',3'-c]pyrimidine-3,7-dithiol

ID: ALA4570031

Chembl Id: CHEMBL4570031

PubChem CID: 2188297

Max Phase: Preclinical

Molecular Formula: C12H10N6S3

Molecular Weight: 334.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Sc1nnc2c3c4c(sc3n3c(S)nnc3n12)CCCC4

Standard InChI:  InChI=1S/C12H10N6S3/c19-11-15-13-8-7-5-3-1-2-4-6(5)21-9(7)18-10(17(8)11)14-16-12(18)20/h1-4H2,(H,15,19)(H,16,20)

Standard InChI Key:  VZXKORSAFKZHOE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4570031

   19-Thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,10,13(18)-tetraene-3,8-dithione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 334.45

Molecular Weight (Monoisotopic): 334.0129

AlogP: 2.44

#Rotatable Bonds: ┄

Polar Surface Area: 60.38

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.31

CX Basic pKa: 0.48

CX LogP: 2.10

CX LogD: 1.72

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.49

Np Likeness Score: -2.04

References

1. Köse M, Schiedel AC, Bauer AA, Poschenrieder H, Burbiel JC, Akkinepally RR, Stachel HD, Müller CE..  (2016)  Focused screening to identify new adenosine kinase inhibitors.,  24  (21): [PMID:27595538] [10.1016/j.bmc.2016.08.026]

Source

Source(1):

• Scientific Literature