| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3410171
Max Phase: Preclinical
Molecular Formula: C7H5N3O2S
Molecular Weight: 195.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nccs1)c1ccno1
Standard InChI: InChI=1S/C7H5N3O2S/c11-6(5-1-2-9-12-5)10-7-8-3-4-13-7/h1-4H,(H,8,10,11)
Standard InChI Key: OUCJFQDGQHZJNE-UHFFFAOYSA-N
Associated Targets(Human)
SPRY domain-containing SOCS box protein 2 22 Activities
Carbonic anhydrase II 17698 Activities
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Associated Targets(non-human)
Apical membrane antigen 1 72 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 195.20 | Molecular Weight (Monoisotopic): 195.0102 | AlogP: 1.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.22 | CX Basic pKa: | CX LogP: 0.69 | CX LogD: 0.69 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.79 | Np Likeness Score: -3.04 |
References
| 1. Devine SM, Mulcair MD, Debono CO, Leung EW, Nissink JW, Lim SS, Chandrashekaran IR, Vazirani M, Mohanty B, Simpson JS, Baell JB, Scammells PJ, Norton RS, Scanlon MJ.. (2015) Promiscuous 2-aminothiazoles (PrATs): a frequent hitting scaffold., 58 (3): [PMID:25559643] [10.1021/jm501402x] |
Source
Source(1):