| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BENZENETHIOL
ID: ALA119405
Max Phase: Preclinical
Molecular Formula: C6H6S
Molecular Weight: 110.18
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Benzenethiol
Synonyms from Alternative Forms(1):
Canonical SMILES: Sc1ccccc1
Standard InChI: InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
Standard InChI Key: RMVRSNDYEFQCLF-UHFFFAOYSA-N
Associated Targets(Human)
TPMT Tchem Thiopurine S-methyltransferase (45 Activities)
Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 110.18 | Molecular Weight (Monoisotopic): 110.0190 | AlogP: 1.98 | #Rotatable Bonds: 0 |
| Polar Surface Area: 0.00 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.64 | CX Basic pKa: | CX LogP: 2.07 | CX LogD: 1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 7 | QED Weighted: 0.48 | Np Likeness Score: -0.48 |
References
| 1. Ghose AK, Crippen GM.. (1985) Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors., 28 (3): [PMID:3882967] [10.1021/jm00381a013] |
| 2. 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] |
| 3. Takeuchi Y, Fujiwara T, Shimone Y, Miyataka H, Satoh T, Kirk KL, Hori H.. (2008) Possible involvement of radical intermediates in the inhibition of cysteine proteases by allenyl esters and amides., 18 (23): [PMID:18951789] [10.1016/j.bmcl.2008.10.007] |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
Source
Source(2):