ID: ALA4228644
Chembl Id: CHEMBL4228644
PubChem CID: 145969358
Max Phase: Preclinical
Molecular Formula: C12H18N2OS
Molecular Weight: 238.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cnc(NC(=O)C2CCCCC2)s1
Standard InChI: InChI=1S/C12H18N2OS/c1-2-10-8-13-12(16-10)14-11(15)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,14,15)
Standard InChI Key: UELOOOGJTNZIGJ-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: 238.36 | Molecular Weight (Monoisotopic): 238.1140 | AlogP: 3.22 | #Rotatable Bonds: 3 |
| 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: 0.44 | CX LogP: 3.76 | CX LogD: 3.67 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.88 | Np Likeness Score: -2.21 |
| 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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