ID: ALA590040
Chembl Id: CHEMBL590040
PubChem CID: 1551994
Max Phase: Preclinical
Molecular Formula: C13H12N2O3S2
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C2\SC(=S)N(NC(C)=O)C2=O)cc1
Standard InChI: InChI=1S/C13H12N2O3S2/c1-8(16)14-15-12(17)11(20-13(15)19)7-9-3-5-10(18-2)6-4-9/h3-7H,1-2H3,(H,14,16)/b11-7-
Standard InChI Key: HFMUELHXGBWHTI-XFFZJAGNSA-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: 308.38 | Molecular Weight (Monoisotopic): 308.0289 | AlogP: 1.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.71 | CX Basic pKa: ┄ | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.56 |
| 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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