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3-Hydroxy-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione

ID: ALA4168270

Chembl Id: CHEMBL4168270

PubChem CID: 145953429

Max Phase: Preclinical

Molecular Formula: C10H12N2O3S

Molecular Weight: 240.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=c1[nH]c2c(c(=O)n1O)C1CCCCC1S2

Standard InChI: InChI=1S/C10H12N2O3S/c13-9-7-5-3-1-2-4-6(5)16-8(7)11-10(14)12(9)15/h5-6,15H,1-4H2,(H,11,14)

Standard InChI Key: AAEGSDHYBKABPZ-UHFFFAOYSA-N

CEM-SS (2428 Activities)

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

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

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

gag-pol Gag-Pol polyprotein (363 Activities)

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

pol Human immunodeficiency virus type 1 integrase (9041 Activities)

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

Human immunodeficiency virus 1 (70413 Activities)

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

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

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

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

Molecular Weight: 240.28	Molecular Weight (Monoisotopic): 240.0569	AlogP: 0.91	#Rotatable Bonds: ┄
Polar Surface Area: 75.09	Molecular Species: ACID	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 5.49	CX Basic pKa: ┄	CX LogP: 1.18	CX LogD: -0.61
Aromatic Rings: 1	Heavy Atoms: 16	QED Weighted: 0.52	Np Likeness Score: 0.21

1. Kankanala J, Kirby KA, Huber AD, Casey MC, Wilson DJ, Sarafianos SG, Wang Z.. (2017) Design, synthesis and biological evaluations of N-Hydroxy thienopyrimidine-2,4-diones as inhibitors of HIV reverse transcriptase-associated RNase H., 141 [PMID:29031062] [10.1016/j.ejmech.2017.09.054]

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