ID: ALA4224684
Chembl Id: CHEMBL4224684
PubChem CID: 145967806
Max Phase: Preclinical
Molecular Formula: C18H28N2OS
Molecular Weight: 320.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCC1CCCCC1)Nc1ncc(CC2CCCC2)s1
Standard InChI: InChI=1S/C18H28N2OS/c21-17(11-10-14-6-2-1-3-7-14)20-18-19-13-16(22-18)12-15-8-4-5-9-15/h13-15H,1-12H2,(H,19,20,21)
Standard InChI Key: WTYSFOZTCOQHJT-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: 320.50 | Molecular Weight (Monoisotopic): 320.1922 | AlogP: 5.17 | #Rotatable Bonds: 6 |
| 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: 8.07 | CX Basic pKa: 0.41 | CX LogP: 5.55 | CX LogD: 5.47 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.30 |
| 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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