N-(4-cyclopropylthiazol-2-yl)benzo[b]thiophene-2-carboxamide

ID: ALA3745868

Chembl Id: CHEMBL3745868

Cas Number: 1386073-76-2

PubChem CID: 32866639

Max Phase: Preclinical

Molecular Formula: C15H12N2OS2

Molecular Weight: 300.41

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc(C2CC2)cs1)c1cc2ccccc2s1

Standard InChI:  InChI=1S/C15H12N2OS2/c18-14(13-7-10-3-1-2-4-12(10)20-13)17-15-16-11(8-19-15)9-5-6-9/h1-4,7-9H,5-6H2,(H,16,17,18)

Standard InChI Key:  NAUSWBWHCCDNIU-UHFFFAOYSA-N

Associated Targets(Human)

TMIGD3 Tchem Transmembrane domain-containing protein TMIGD3 (200 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA1 Tclin Adenosine receptors; A1 & A3 (1051 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADORA2A Tclin Adenosine A2a receptor (16305 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: 300.41Molecular Weight (Monoisotopic): 300.0391AlogP: 4.49#Rotatable Bonds: 3
Polar Surface Area: 41.99Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.29CX Basic pKa: CX LogP: 4.33CX LogD: 4.33
Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.77Np Likeness Score: -2.34

References

1. Ranganathan A, Stoddart LA, Hill SJ, Carlsson J..  (2015)  Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models.,  58  (24): [PMID:26592528] [10.1021/acs.jmedchem.5b01120]

Source