ID: ALA2096741
Max Phase: Preclinical
Molecular Formula: C8H13NO5S
Molecular Weight: 235.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@@H]1C[S@+]([O-])C[C@H](C(=O)OC)N1
Standard InChI: InChI=1S/C8H13NO5S/c1-13-7(10)5-3-15(12)4-6(9-5)8(11)14-2/h5-6,9H,3-4H2,1-2H3/t5-,6+,15-
Standard InChI Key: YMNLFENOUQFGDI-NYCFATBVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| 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: 235.26 | Molecular Weight (Monoisotopic): 235.0514 | AlogP: -1.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.29 | CX LogP: -1.97 | CX LogD: -1.97 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.46 | Np Likeness Score: 0.36 |
| 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):
