SID81066136

ID: ALA1736521

Chembl Id: CHEMBL1736521

PubChem CID: 54691579

Max Phase: Preclinical

Molecular Formula: C12H10N4O3S3

Molecular Weight: 354.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1csc(NC(=O)CSc2nc3nc(O)cc(O)c3s2)n1

Standard InChI:  InChI=1S/C12H10N4O3S3/c1-5-3-20-11(13-5)15-8(19)4-21-12-16-10-9(22-12)6(17)2-7(18)14-10/h2-3H,4H2,1H3,(H,13,15,19)(H2,14,17,18)

Standard InChI Key:  BAJPSYWIBVYNFB-UHFFFAOYSA-N

Associated Targets(Human)

POLH Tchem DNA polymerase eta (21678 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATXN2 Tbio Ataxin-2 (54410 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Giardia (1682 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: 354.44Molecular Weight (Monoisotopic): 353.9915AlogP: 2.60#Rotatable Bonds: 4
Polar Surface Area: 108.23Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 7.80CX Basic pKa: CX LogP: 2.60CX LogD: 2.45
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.62Np Likeness Score: -2.57

References

1. PubChem BioAssay data set, 

Source

Source(1):