(+/-)-5-((1H-indol-3-yl)methyl)-2-aminothiazol-4(5H)-one

ID: ALA3247545

Chembl Id: CHEMBL3247545

PubChem CID: 137630853

Max Phase: Preclinical

Molecular Formula: C12H11N3OS

Molecular Weight: 245.31

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NC1=NC(=O)C(Cc2c[nH]c3ccccc23)S1

Standard InChI:  InChI=1S/C12H11N3OS/c13-12-15-11(16)10(17-12)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H2,13,15,16)

Standard InChI Key:  NSVOZCAFYSKQGF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3247545

    ---

Associated Targets(Human)

HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecalis (29875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Streptococcus pyogenes (16140 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Coxsackievirus B1 (166 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human alphaherpesvirus 1 (11089 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: 245.31Molecular Weight (Monoisotopic): 245.0623AlogP: 1.67#Rotatable Bonds: 2
Polar Surface Area: 71.24Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 5.83CX Basic pKa: 0.90CX LogP: 1.66CX LogD: 0.47
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.84Np Likeness Score: -0.50

References

1. Harnden MR, Bailey S, Boyd MR, Taylor DR, Wright ND..  (1978)  Thiazolinone analogues of indolmycin with antiviral and antibacterial activity.,  21  (1): [PMID:619151] [10.1021/jm00199a015]

Source