ID: ALA2145430
Chembl Id: CHEMBL2145430
Cas Number: 53598-93-9
PubChem CID: 326887
Max Phase: Preclinical
Molecular Formula: C11H13NOS
Molecular Weight: 207.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(CSc2ccccc2)CC(=O)N1
Standard InChI: InChI=1S/C11H13NOS/c1-11(7-10(13)12-11)8-14-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)
Standard InChI Key: HWNBODVECSTPNY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 207.30 | Molecular Weight (Monoisotopic): 207.0718 | AlogP: 2.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.61 | Np Likeness Score: -0.21 |
| 1. PubChem BioAssay data set, |
Source(1):
