| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA611678
Max Phase: Preclinical
Molecular Formula: C9H14N2O2S
Molecular Weight: 214.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccnc1SCCCCC(=O)O
Standard InChI: InChI=1S/C9H14N2O2S/c1-11-6-5-10-9(11)14-7-3-2-4-8(12)13/h5-6H,2-4,7H2,1H3,(H,12,13)
Standard InChI Key: WMEJVJUVHZBNRI-UHFFFAOYSA-N
Associated Targets(non-human)
Bacteroides fragilis 1445 Activities
Clostridium perfringens 1165 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neisseria gonorrhoeae 1461 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichomonas vaginalis 2376 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 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: 214.29 | Molecular Weight (Monoisotopic): 214.0776 | AlogP: 1.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.12 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.11 | CX Basic pKa: 5.10 | CX LogP: 0.68 | CX LogD: -1.23 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.58 | Np Likeness Score: -1.60 |
References
| 1. Roser KS, Brookes PS, Wojtovich AP, Olson LP, Shojaie J, Parton RL, Anders MW.. (2010) Mitochondrial biotransformation of omega-(phenoxy)alkanoic acids, 3-(phenoxy)acrylic acids, and omega-(1-methyl-1H-imidazol-2-ylthio)alkanoic acids: a prodrug strategy for targeting cytoprotective antioxidants to mitochondria., 18 (4): [PMID:20129794] [10.1016/j.bmc.2010.01.019] |
| 2. Tweit RC, Muir RD, Ziecina S.. (1977) Nitroimidazoles with antibacterial activity against Neisseria gonorrhoeae., 20 (12): [PMID:412966] [10.1021/jm00222a036] |
Source
Source(1):