ID: ALA272291
Max Phase: Preclinical
Molecular Formula: C8H13NO4S
Molecular Weight: 219.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@@H]1CSC[C@@H](C(=O)OC)N1
Standard InChI: InChI=1S/C8H13NO4S/c1-12-7(10)5-3-14-4-6(9-5)8(11)13-2/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1
Standard InChI Key: VMESBEKJQGXCOL-WDSKDSINSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 219.26 | Molecular Weight (Monoisotopic): 219.0565 | AlogP: -0.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.90 | CX LogP: -0.16 | CX LogD: -0.16 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.63 | Np Likeness Score: 0.11 |
| 1. Mitsakos V, Dobson RC, Pearce FG, Devenish SR, Evans GL, Burgess BR, Perugini MA, Gerrard JA, Hutton CA.. (2008) Inhibiting dihydrodipicolinate synthase across species: towards specificity for pathogens?, 18 (2): [PMID:18054225] [10.1016/j.bmcl.2007.11.026] |
Source(1):
