ID: ALA589491
Chembl Id: CHEMBL589491
PubChem CID: 6517530
Max Phase: Preclinical
Molecular Formula: C12H11NO2S2
Molecular Weight: 265.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1C(=O)/C(=C/c2ccccc2O)SC1=S
Standard InChI: InChI=1S/C12H11NO2S2/c1-2-13-11(15)10(17-12(13)16)7-8-5-3-4-6-9(8)14/h3-7,14H,2H2,1H3/b10-7-
Standard InChI Key: CRSOOYGTUYGUSS-YFHOEESVSA-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: 265.36 | Molecular Weight (Monoisotopic): 265.0231 | AlogP: 2.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.12 | CX Basic pKa: ┄ | CX LogP: 3.02 | CX LogD: 3.01 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.66 | Np Likeness Score: -1.71 |
| 1. Fan C, Clay MD, Deyholos MK, Vederas JC.. (2010) Exploration of inhibitors for diaminopimelate aminotransferase., 18 (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001] |
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