| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA272899
Max Phase: Preclinical
Molecular Formula: C18H26N2OS
Molecular Weight: 318.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
Standard InChI: InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-3-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3
Standard InChI Key: JCCIEQKRVYXDHE-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H1 receptor 7573 Activities
Adrenergic receptor alpha-2 812 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Sigma opioid receptor 1607 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sigma-1 receptor 3326 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: 318.49 | Molecular Weight (Monoisotopic): 318.1766 | AlogP: 3.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 25.24 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.59 | CX LogP: 4.57 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -1.52 |
References
| 1. Mésangeau C, Narayanan S, Green AM, Shaikh J, Kaushal N, Viard E, Xu YT, Fishback JA, Poupaert JH, Matsumoto RR, McCurdy CR.. (2008) Conversion of a highly selective sigma-1 receptor-ligand to sigma-2 receptor preferring ligands with anticocaine activity., 51 (5): [PMID:18278854] [10.1021/jm701357m] |
| 2. James ML, Shen B, Zavaleta CL, Nielsen CH, Mesangeau C, Vuppala PK, Chan C, Avery BA, Fishback JA, Matsumoto RR, Gambhir SS, McCurdy CR, Chin FT.. (2012) New positron emission tomography (PET) radioligand for imaging σ-1 receptors in living subjects., 55 (19): [PMID:22853801] [10.1021/jm300371c] |
| 3. Yous S, Wallez V, Belloir M, Caignard DH, McCurdy CR, Poupaert JH. (2005) Novel 2(3H)-Benzothiazolones as Highly Potent and Selective Sigma-1 Receptor Ligands, 14 (3): [10.1007/s00044-005-0131-1] |
| 4. Bhat R, Fishback JA, Matsumoto RR, Poupaert JH, McCurdy CR.. (2013) Structure activity relationship study of benzo[d]thiazol-2(3H)one based σ receptor ligands., 23 (17): [PMID:23867168] [10.1016/j.bmcl.2013.06.032] |
Source
Source(1):