ID: ALA119636
Chembl Id: CHEMBL119636
Cas Number: 696-63-9
PubChem CID: 12765
Product Number: S49900
Max Phase: Preclinical
Molecular Formula: C7H8OS
Molecular Weight: 140.21
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: COc1ccc(S)cc1
Standard InChI: InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
Standard InChI Key: NIFAOMSJMGEFTQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 140.21 | Molecular Weight (Monoisotopic): 140.0296 | AlogP: 1.98 | #Rotatable Bonds: 1 |
| Polar Surface Area: 9.23 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.21 | CX Basic pKa: ┄ | CX LogP: 1.91 | CX LogD: 0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.59 | Np Likeness Score: -0.48 |
| 1. Ames MM, Selassie CD, Woodson LC, Van Loon JA, Hansch C, Weinshilboum RM.. (1986) Thiopurine methyltransferase: structure-activity relationships for benzoic acid inhibitors and thiophenol substrates., 29 (3): [PMID:3950915] [10.1021/jm00153a009] |
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