ID: ALA119957
Chembl Id: CHEMBL119957
Cas Number: 6320-02-1
PubChem CID: 80598
Product Number: B101772
Max Phase: Preclinical
Molecular Formula: C6H5BrS
Molecular Weight: 189.08
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: Sc1ccccc1Br
Standard InChI: InChI=1S/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H
Standard InChI Key: YUQUNWNSQDULTI-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: 189.08 | Molecular Weight (Monoisotopic): 187.9295 | AlogP: 2.74 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 0.00 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.43 | CX Basic pKa: ┄ | CX LogP: 2.84 | CX LogD: 1.51 |
| Aromatic Rings: 1 | Heavy Atoms: 8 | QED Weighted: 0.60 | Np Likeness Score: -1.12 |
| 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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