ID: ALA4228771
Chembl Id: CHEMBL4228771
PubChem CID: 145967505
Max Phase: Preclinical
Molecular Formula: C16H24N2OS
Molecular Weight: 292.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ncc(CC2CCCC2)s1)C1CCCCC1
Standard InChI: InChI=1S/C16H24N2OS/c19-15(13-8-2-1-3-9-13)18-16-17-11-14(20-16)10-12-6-4-5-7-12/h11-13H,1-10H2,(H,17,18,19)
Standard InChI Key: MRJVHHQDCMWEST-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: 292.45 | Molecular Weight (Monoisotopic): 292.1609 | AlogP: 4.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.03 | CX Basic pKa: 0.41 | CX LogP: 4.91 | CX LogD: 4.83 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.89 | Np Likeness Score: -1.65 |
| 1. 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] |
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