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ID: ALA3410176
Max Phase: Preclinical
Molecular Formula: C10H11N3O2S
Molecular Weight: 237.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)Nc1c(C)nc2sccn2c1=O
Standard InChI: InChI=1S/C10H11N3O2S/c1-3-7(14)12-8-6(2)11-10-13(9(8)15)4-5-16-10/h4-5H,3H2,1-2H3,(H,12,14)
Standard InChI Key: DCWWSEJQJYEOGK-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
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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: 237.28 | Molecular Weight (Monoisotopic): 237.0572 | AlogP: 1.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: | CX LogP: 0.72 | CX LogD: 0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.86 | Np Likeness Score: -2.51 |
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):