ID: ALA594964
Max Phase: Preclinical
Molecular Formula: C9H16BrNO5S
Molecular Weight: 330.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1Br)C(=O)O
Standard InChI: InChI=1S/C9H16BrNO5S/c10-6-5(16-9(15)7(6)12)3-17-2-1-4(11)8(13)14/h4-7,9,12,15H,1-3,11H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1
Standard InChI Key: BHDZFVPHTQMPHF-BLELIYKESA-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: 330.20 | Molecular Weight (Monoisotopic): 328.9933 | AlogP: -0.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.01 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.37 | CX Basic pKa: 9.50 | CX LogP: -2.69 | CX LogD: -2.70 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.38 | Np Likeness Score: 1.30 |
| 1. Wnuk SF, Robert J, Sobczak AJ, Meyers BP, Malladi VL, Zhu J, Gopishetty B, Pei D.. (2009) Inhibition of S-ribosylhomocysteinase (LuxS) by substrate analogues modified at the ribosyl C-3 position., 17 (18): [PMID:19682914] [10.1016/j.bmc.2009.07.057] |
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