| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA589075
Max Phase: Preclinical
Molecular Formula: C16H11N3O5S
Molecular Weight: 357.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1
Standard InChI: InChI=1S/C16H11N3O5S/c1-9(20)17-16-18-15(21)14(25-16)8-12-6-7-13(24-12)10-2-4-11(5-3-10)19(22)23/h2-8H,1H3,(H,17,18,20,21)/b14-8-
Standard InChI Key: KUYGVYFIDZUETM-ZSOIEALJSA-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: 357.35 | Molecular Weight (Monoisotopic): 357.0419 | AlogP: 2.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 114.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.59 | CX Basic pKa: | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.72 |
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):