ID: ALA3394576
Chembl Id: CHEMBL3394576
Cas Number: 327077-97-4
PubChem CID: 1371749
Max Phase: Preclinical
Molecular Formula: C21H22N2OS
Molecular Weight: 350.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CCCCC1
Standard InChI: InChI=1S/C21H22N2OS/c24-20(16-8-2-1-3-9-16)23-21-22-14-18(25-21)13-17-11-6-10-15-7-4-5-12-19(15)17/h4-7,10-12,14,16H,1-3,8-9,13H2,(H,22,23,24)
Standard InChI Key: WJAMFZVSJYMDDT-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 350.49 | Molecular Weight (Monoisotopic): 350.1453 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 0.21 | CX LogP: 5.88 | CX LogD: 5.79 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.66 |
| 1. Khalil A, Edwards JA, Rappleye CA, Tjarks W.. (2015) Design, synthesis, and biological evaluation of aminothiazole derivatives against the fungal pathogens Histoplasma capsulatum and Cryptococcus neoformans., 23 (3): [PMID:25543205] [10.1016/j.bmc.2014.12.006] |
| 2. Ishita K, Stefanopoulos S, Khalil A, Cheng X, Tjarks W, Rappleye CA.. (2018) Synthesis and biological evaluation of aminothiazoles against Histoplasma capsulatum and Cryptococcus neoformans., 26 (9): [PMID:29580849] [10.1016/j.bmc.2018.01.024] |
| 3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
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