ID: ALA1906326
Chembl Id: CHEMBL1906326
PubChem CID: 876477
Max Phase: Preclinical
Molecular Formula: C17H17NO2S
Molecular Weight: 299.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)c2ccc(OC3CSC3)cc2)cc1
Standard InChI: InChI=1S/C17H17NO2S/c1-12-2-6-14(7-3-12)18-17(19)13-4-8-15(9-5-13)20-16-10-21-11-16/h2-9,16H,10-11H2,1H3,(H,18,19)
Standard InChI Key: GZZXJEYGTVNBBB-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: 299.40 | Molecular Weight (Monoisotopic): 299.0980 | AlogP: 3.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -1.12 |
| 1. PubChem BioAssay data set, |
Source(1):
