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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)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 300.41 | Molecular Weight (Monoisotopic): 300.0391 | AlogP: 4.49 | #Rotatable Bonds: 3 |
Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.29 | CX Basic pKa: ┄ | CX LogP: 4.33 | CX LogD: 4.33 |
Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np 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] |