ID: ALA3746510
Chembl Id: CHEMBL3746510
Cas Number: 1014253-50-9
PubChem CID: 24464119
Max Phase: Preclinical
Molecular Formula: C17H12N2O2S2
Molecular Weight: 340.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc2sc(NC(=O)c3cc4ccccc4s3)nc12
Standard InChI: InChI=1S/C17H12N2O2S2/c1-21-11-6-4-8-13-15(11)18-17(23-13)19-16(20)14-9-10-5-2-3-7-12(10)22-14/h2-9H,1H3,(H,18,19,20)
Standard InChI Key: LTMLHZPFVDVWBU-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 340.43 | Molecular Weight (Monoisotopic): 340.0340 | AlogP: 4.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.30 | CX Basic pKa: ┄ | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -2.07 |
| 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] |
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