| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA602538
Max Phase: Preclinical
Molecular Formula: C17H15NOS3
Molecular Weight: 345.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccsc1/C=C1\SC(=S)N(C(C)c2ccccc2)C1=O
Standard InChI: InChI=1S/C17H15NOS3/c1-11-8-9-21-14(11)10-15-16(19)18(17(20)22-15)12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3/b15-10-
Standard InChI Key: RTNUVSOQTCGRTB-GDNBJRDFSA-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: 345.51 | Molecular Weight (Monoisotopic): 345.0316 | AlogP: 5.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -1.92 |
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):