| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1242854
Max Phase: Preclinical
Molecular Formula: C14H21N5OS
Molecular Weight: 307.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Standard InChI: InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
Standard InChI Key: OVKULNJFRTYROJ-MNOVXSKESA-N
Associated Targets(non-human)
Vibrio cholerae 1211 Activities
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase 31 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 307.42 | Molecular Weight (Monoisotopic): 307.1467 | AlogP: 1.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 8.37 | CX LogP: 0.69 | CX LogD: -0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -0.59 |
References
| 1. Gutierrez JA, Crowder T, Rinaldo-Matthis A, Ho MC, Almo SC, Schramm VL.. (2009) Transition state analogs of 5'-methylthioadenosine nucleosidase disrupt quorum sensing., 5 (4): [PMID:19270684] [10.1038/nchembio.153] |
Source
Source(1):