JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA4460819

5-(Benzylamino)-10-methyl-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3-thiol

ID: ALA4460819

Chembl Id: CHEMBL4460819

PubChem CID: 5106754

Max Phase: Preclinical

Molecular Formula: C19H19N5S2

Molecular Weight: 381.53

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1CCc2sc3nc(NCc4ccccc4)n4c(S)nnc4c3c2C1

Standard InChI: InChI=1S/C19H19N5S2/c1-11-7-8-14-13(9-11)15-16-22-23-19(25)24(16)18(21-17(15)26-14)20-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,20,21)(H,23,25)

Standard InChI Key: GNLUOWXNFVZWKB-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4460819
7-(Benzylamino)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione

Associated Targets(Human)

ADK Tchem Adenosine kinase (1481 Activities)

Discover Target: ADK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Adora1 Adenosine A1 receptor (6163 Activities)

Discover Target: Adora1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adora2a Adenosine A2a receptor (3360 Activities)

Discover Target: Adora2a

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 381.53	Molecular Weight (Monoisotopic): 381.1082	AlogP: 4.36	#Rotatable Bonds: 3
Polar Surface Area: 55.11	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.92	CX Basic pKa: 0.63	CX LogP: 4.37	CX LogD: 4.26
Aromatic Rings: 4	Heavy Atoms: 26	QED Weighted: 0.52	Np Likeness Score: -1.95

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