ID: ALA2238408
Max Phase: Preclinical
Molecular Formula: C15H13NS
Molecular Weight: 239.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(CCc2nc3ccccc3s2)cc1
Standard InChI: InChI=1S/C15H13NS/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2
Standard InChI Key: VOSDXZQHHPRCQX-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: 239.34 | Molecular Weight (Monoisotopic): 239.0769 | AlogP: 4.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.84 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: -1.57 |
| 1. Bolelli K, Yalcin I, Ertan-Bolelli T, Ozgen S, Kaynak-Onurdag F, Yildiz I, Aki E. (2012) Synthesis of novel 2-[4-(4-substitutedbenzamido/phenylacetamido)phenyl]benzothiazoles as antimicrobial agents, 21 (11): [10.1007/s00044-011-9918-4] |
| 2. Giorgioni G, Accorroni B, Di Stefano A, Marucci G, Siniscalchi A, Claudi F. (2005) Benzimidazole, Benzoxazole and Benzothiazole Derivatives as 5HT2B Receptor Ligands. Synthesis and Preliminary Pharmacological Evaluation, 14 (2): [10.1007/s00044-005-0125-z] |
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