ID: ALA1818667
Max Phase: Preclinical
Molecular Formula: C9H18N2O4S
Molecular Weight: 250.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCSC[C@H]1NC[C@H](O)[C@@H]1O)C(=O)O
Standard InChI: InChI=1S/C9H18N2O4S/c10-5(9(14)15)1-2-16-4-6-8(13)7(12)3-11-6/h5-8,11-13H,1-4,10H2,(H,14,15)/t5-,6+,7-,8+/m0/s1
Standard InChI Key: ZTSGMQJRDTVNHT-FKSUSPILSA-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: 250.32 | Molecular Weight (Monoisotopic): 250.0987 | AlogP: -1.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.81 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.15 | CX Basic pKa: 9.83 | CX LogP: -4.67 | CX LogD: -6.10 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.35 | Np Likeness Score: 1.35 |
| 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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