ID: ALA4227872
Chembl Id: CHEMBL4227872
PubChem CID: 145970927
Max Phase: Preclinical
Molecular Formula: C16H19N3OS
Molecular Weight: 301.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ncc(Cc2ccccn2)s1)C1CCCCC1
Standard InChI: InChI=1S/C16H19N3OS/c20-15(12-6-2-1-3-7-12)19-16-18-11-14(21-16)10-13-8-4-5-9-17-13/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,18,19,20)
Standard InChI Key: LXMBKOUXWRSYEU-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: 301.42 | Molecular Weight (Monoisotopic): 301.1249 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.99 | CX Basic pKa: 4.58 | CX LogP: 3.55 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.94 | 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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