ID: ALA602044
Chembl Id: CHEMBL602044
PubChem CID: 1551990
Max Phase: Preclinical
Molecular Formula: C12H9ClN2O2S2
Molecular Weight: 312.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
Standard InChI: InChI=1S/C12H9ClN2O2S2/c1-7(16)14-15-11(17)10(19-12(15)18)6-8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,16)/b10-6-
Standard InChI Key: OPBUWZKSOVYCFZ-POHAHGRESA-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: 312.80 | Molecular Weight (Monoisotopic): 311.9794 | AlogP: 2.59 | #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: 9.62 | CX Basic pKa: ┄ | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.67 | Np Likeness Score: -1.92 |
| 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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