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7-Ethyl-3-hydroxy-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione hydrochloride

ID: ALA4161240

Chembl Id: CHEMBL4161240

PubChem CID: 145956724

Max Phase: Preclinical

Molecular Formula: C11H16ClN3O3S

Molecular Weight: 269.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN1CCC2c3c([nH]c(=O)n(O)c3=O)SC2C1.Cl

Standard InChI:  InChI=1S/C11H15N3O3S.ClH/c1-2-13-4-3-6-7(5-13)18-9-8(6)10(15)14(17)11(16)12-9;/h6-7,17H,2-5H2,1H3,(H,12,16);1H

Standard InChI Key:  HGYDZYSBTBZQPJ-UHFFFAOYSA-N

Associated Targets(Human)

CEM-SS (2428 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
gag-pol Gag-Pol polyprotein (363 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pol Human immunodeficiency virus type 1 integrase (9041 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human immunodeficiency virus 1 (70413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 269.33Molecular Weight (Monoisotopic): 269.0834AlogP: 0.06#Rotatable Bonds: 1
Polar Surface Area: 78.33Molecular Species: ZWITTERIONHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 5.49CX Basic pKa: 8.78CX LogP: -1.35CX LogD: -1.35
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.56Np Likeness Score: -0.39

References

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]

Source