| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA591005
Max Phase: Preclinical
Molecular Formula: C21H17N3O3S4
Molecular Weight: 487.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1C1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C21H17N3O3S4/c25-20-18(30-21(28)24(20)16-8-10-31(26,27)13-16)11-14-12-23(15-5-2-1-3-6-15)22-19(14)17-7-4-9-29-17/h1-7,9,11-12,16H,8,10,13H2/b18-11-
Standard InChI Key: WDJGCBSKIGCWRB-WQRHYEAKSA-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: 487.65 | Molecular Weight (Monoisotopic): 487.0153 | AlogP: 3.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.64 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -2.67 |
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):