ID: ALA1818672
Max Phase: Preclinical
Molecular Formula: C9H18N2O3S
Molecular Weight: 234.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCSC[C@@H]1CCC(O)N1)C(=O)O
Standard InChI: InChI=1S/C9H18N2O3S/c10-7(9(13)14)3-4-15-5-6-1-2-8(12)11-6/h6-8,11-12H,1-5,10H2,(H,13,14)/t6-,7-,8?/m0/s1
Standard InChI Key: UBWRKOUESBWEQD-WPZUCAASSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 234.32 | Molecular Weight (Monoisotopic): 234.1038 | AlogP: -0.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.58 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.30 | CX Basic pKa: 10.05 | CX LogP: -3.38 | CX LogD: -5.01 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.47 | Np Likeness Score: 0.96 |
| 1. Malladi VL, Sobczak AJ, Meyer TM, Pei D, Wnuk SF.. (2011) Inhibition of LuxS by S-ribosylhomocysteine analogues containing a [4-aza]ribose ring., 19 (18): [PMID:21855358] [10.1016/j.bmc.2011.07.043] |
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