ID: ALA589498
Chembl Id: CHEMBL589498
PubChem CID: 1551982
Max Phase: Preclinical
Molecular Formula: C12H10N2O2S2
Molecular Weight: 278.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NN1C(=O)/C(=C/c2ccccc2)SC1=S
Standard InChI: InChI=1S/C12H10N2O2S2/c1-8(15)13-14-11(16)10(18-12(14)17)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,15)/b10-7-
Standard InChI Key: RWDWDRUNVYTQNT-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: 278.36 | Molecular Weight (Monoisotopic): 278.0184 | AlogP: 1.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.07 | CX Basic pKa: ┄ | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.73 |
| 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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