| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA591498
Max Phase: Preclinical
Molecular Formula: C11H8INO2S2
Molecular Weight: 377.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\SC(=S)NC2=O)cc1I
Standard InChI: InChI=1S/C11H8INO2S2/c1-15-8-3-2-6(4-7(8)12)5-9-10(14)13-11(16)17-9/h2-5H,1H3,(H,13,14,16)/b9-5-
Standard InChI Key: MHBVEBIDAVIUGP-UITAMQMPSA-N
Associated Targets(non-human)
LL-diaminopimelate aminotransferase, chloroplastic 120 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 377.23 | Molecular Weight (Monoisotopic): 376.9041 | AlogP: 2.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.93 | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.49 | Np Likeness Score: -1.55 |
References
| 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] |
Source
Source(1):