4-(Furan-2-yl)-5-[(thiophen-2-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine

ID: ALA3735362

Chembl Id: CHEMBL3735362

PubChem CID: 127034649

Max Phase: Preclinical

Molecular Formula: C14H9N3OS2

Molecular Weight: 299.38

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  c1coc(-c2ncnc3[nH]cc(Sc4cccs4)c23)c1

Standard InChI:  InChI=1S/C14H9N3OS2/c1-3-9(18-5-1)13-12-10(20-11-4-2-6-19-11)7-15-14(12)17-8-16-13/h1-8H,(H,15,16,17)

Standard InChI Key:  LITMOTIYEUJTBW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3735362

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Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa S3 (477 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BJ (6930 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MRC5 (9203 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Hepatitis C virus (23859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rous sarcoma virus (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida (1648 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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 299.38Molecular Weight (Monoisotopic): 299.0187AlogP: 4.43#Rotatable Bonds: 3
Polar Surface Area: 54.71Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.29CX Basic pKa: 2.25CX LogP: 3.74CX LogD: 3.74
Aromatic Rings: 4Heavy Atoms: 20QED Weighted: 0.61Np Likeness Score: -1.36

References

1. Klecka M, Slavetinska LP, Tloustova E, Dzubak P, Hajduch M, Hocek M.  (2015)  Synthesis and cytostatic activity of 7-arylsulfanyl-7-deazapurine bases and ribonucleosides,  (4): [10.1039/C4MD00492B]

Source