| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA592183
Max Phase: Preclinical
Molecular Formula: C19H16ClNO2S2
Molecular Weight: 389.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)/C(=C/c2cc(Cc3ccccc3Cl)ccc2O)SC1=S
Standard InChI: InChI=1S/C19H16ClNO2S2/c1-2-21-18(23)17(25-19(21)24)11-14-10-12(7-8-16(14)22)9-13-5-3-4-6-15(13)20/h3-8,10-11,22H,2,9H2,1H3/b17-11-
Standard InChI Key: ROHQDSVKFWJZIR-BOPFTXTBSA-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: 389.93 | Molecular Weight (Monoisotopic): 389.0311 | AlogP: 4.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.22 | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -1.49 |
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):