| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA591497
Max Phase: Preclinical
Molecular Formula: C23H24N2O4S
Molecular Weight: 424.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(N(C)C)cc2)C1=O
Standard InChI: InChI=1S/C23H24N2O4S/c1-5-29-23(27)20-21(26)19(14-15-6-10-17(11-7-15)25(2)3)30-22(20)24-16-8-12-18(28-4)13-9-16/h6-14,24H,5H2,1-4H3/b19-14-
Standard InChI Key: MQWNYNJASPKRKO-RGEXLXHISA-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: 424.52 | Molecular Weight (Monoisotopic): 424.1457 | AlogP: 4.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.16 | CX Basic pKa: 4.57 | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.13 |
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):