ID: ALA458999
Chembl Id: CHEMBL458999
Cas Number: 127378-26-1
PubChem CID: 1549777
Max Phase: Preclinical
Molecular Formula: C11H9NOS2
Molecular Weight: 235.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(/C=C2\SC(=S)NC2=O)c1
Standard InChI: InChI=1S/C11H9NOS2/c1-7-3-2-4-8(5-7)6-9-10(13)12-11(14)15-9/h2-6H,1H3,(H,12,13,14)/b9-6-
Standard InChI Key: NTFGFSORFHWWPQ-TWGQIWQCSA-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 |
|---|
| Molecular Weight: 235.33 | Molecular Weight (Monoisotopic): 235.0126 | AlogP: 2.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.10 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.93 | CX Basic pKa: ┄ | CX LogP: 3.25 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: -1.87 |
| 1. Russell AJ, Westwood IM, Crawford MH, Robinson J, Kawamura A, Redfield C, Laurieri N, Lowe ED, Davies SG, Sim E.. (2009) Selective small molecule inhibitors of the potential breast cancer marker, human arylamine N-acetyltransferase 1, and its murine homologue, mouse arylamine N-acetyltransferase 2., 17 (2): [PMID:19059786] [10.1016/j.bmc.2008.11.032] |
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