| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3410173
Max Phase: Preclinical
Molecular Formula: C10H10N2O2S
Molecular Weight: 222.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(NC(=O)c2ccco2)sc1C
Standard InChI: InChI=1S/C10H10N2O2S/c1-6-7(2)15-10(11-6)12-9(13)8-4-3-5-14-8/h3-5H,1-2H3,(H,11,12,13)
Standard InChI Key: YXSPYOXCRLTTIW-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: 222.27 | Molecular Weight (Monoisotopic): 222.0463 | AlogP: 2.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.12 | CX Basic pKa: 0.30 | CX LogP: 2.25 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.85 | Np Likeness Score: -2.74 |
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):