| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA590996
Max Phase: Preclinical
Molecular Formula: C21H16N2O5S3
Molecular Weight: 472.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN1C(=O)/C(=C2/C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3ccccc32)SC1=S
Standard InChI: InChI=1S/C21H16N2O5S3/c1-3-12-22-20(25)18(30-21(22)29)17-15-6-4-5-7-16(15)23(19(17)24)31(26,27)14-10-8-13(28-2)9-11-14/h3-11H,1,12H2,2H3/b18-17-
Standard InChI Key: MSZXFAUXYDJPFZ-ZCXUNETKSA-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: 472.57 | Molecular Weight (Monoisotopic): 472.0221 | AlogP: 3.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.30 |
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):