| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286089
Max Phase: Preclinical
Molecular Formula: C9H12BrNS
Molecular Weight: 246.17
Associated Items:
Representations
Canonical SMILES: CC(N)CSc1ccccc1Br
Standard InChI: InChI=1S/C9H12BrNS/c1-7(11)6-12-9-5-3-2-4-8(9)10/h2-5,7H,6,11H2,1H3
Standard InChI Key: XMESUEMHHXBQHT-UHFFFAOYSA-N
Associated Targets(Human)
CA1 Tclin Carbonic anhydrase I (13240 Activities)
CA2 Tclin Carbonic anhydrase II (17698 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA3 Tclin Carbonic anhydrase III (753 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA4 Tclin Carbonic anhydrase IV (2163 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA5A Tclin Carbonic anhydrase VA (1168 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA5B Tclin Carbonic anhydrase VB (957 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA6 Tclin Carbonic anhydrase VI (993 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA7 Tclin Carbonic anhydrase VII (2318 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA9 Tclin Carbonic anhydrase IX (8255 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA12 Tclin Carbonic anhydrase XII (6231 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA13 Tclin Carbonic anhydrase XIII (905 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA14 Tclin Carbonic anhydrase XIV (1305 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAOA Tclin Monoamine oxidase A (11911 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAOB Tclin Monoamine oxidase B (8835 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: | 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: 246.17 | Molecular Weight (Monoisotopic): 244.9874 | AlogP: 2.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.73 | CX LogP: 2.73 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.83 | Np Likeness Score: -0.89 |
References
| 1. Provensi G, Costa A, Rani B, Becagli MV, Vaiano F, Passani MB, Tanini D, Capperucci A, Carradori S, Petzer JP, Petzer A, Vullo D, Costantino G, Blandina P, Angeli A, Supuran CT.. (2022) New β-arylchalcogeno amines with procognitive properties targeting Carbonic Anhydrases and Monoamine Oxidases., 244 [PMID:36244185] [10.1016/j.ejmech.2022.114828] |
Source
Source(1):