5-Phenyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione

ID: ALA494210

Chembl Id: CHEMBL494210

PubChem CID: 940389

Max Phase: Preclinical

Molecular Formula: C17H14N4S2

Molecular Weight: 338.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1[nH]nc2c3c4c(sc3nc(-c3ccccc3)n12)CCCC4

Standard InChI:  InChI=1S/C17H14N4S2/c22-17-20-19-15-13-11-8-4-5-9-12(11)23-16(13)18-14(21(15)17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,20,22)

Standard InChI Key:  PQXOHDIQJFCWFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA494210

   7-Phenyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione

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: 338.46

Molecular Weight (Monoisotopic): 338.0660

AlogP: 4.55

#Rotatable Bonds: 1

Polar Surface Area: 45.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.54

CX Basic pKa: ┄

CX LogP: 5.52

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.52

Np Likeness Score: -2.12

References

1. Raghu Prasad M, Raghuram Rao A, Shanthan Rao P, Rajan KS, Meena S, Madhavi K..  (2008)  Synthesis and adenosine receptor binding studies of some novel triazolothienopyrimidines.,  43  (3): [PMID:17602796] [10.1016/j.ejmech.2007.05.001]

2. 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