ID: ALA4228482
Chembl Id: CHEMBL4228482
PubChem CID: 145970258
Max Phase: Preclinical
Molecular Formula: C18H23N3OS
Molecular Weight: 329.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCC1CCCCC1)Nc1ncc(Cc2ccncc2)s1
Standard InChI: InChI=1S/C18H23N3OS/c22-17(7-6-14-4-2-1-3-5-14)21-18-20-13-16(23-18)12-15-8-10-19-11-9-15/h8-11,13-14H,1-7,12H2,(H,20,21,22)
Standard InChI Key: PGMPZTGEHYRCCG-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 329.47 | Molecular Weight (Monoisotopic): 329.1562 | AlogP: 4.43 | #Rotatable Bonds: 6 |
| 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: 8.05 | CX Basic pKa: 5.07 | CX LogP: 4.31 | CX LogD: 4.22 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.56 |
| 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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