ID: ALA5174356
Chembl Id: CHEMBL5174356
PubChem CID: 168273560
Max Phase: Preclinical
Molecular Formula: C16H21N5O2S
Molecular Weight: 347.44
Associated Items:
Canonical SMILES: Cn1c(SCC#CCN2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
Standard InChI: InChI=1S/C16H21N5O2S/c1-19-12-13(20(2)15(23)18-14(12)22)17-16(19)24-11-7-6-10-21-8-4-3-5-9-21/h3-5,8-11H2,1-2H3,(H,18,22,23)
Standard InChI Key: BUCKFLHIAOZMQQ-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 347.44 | Molecular Weight (Monoisotopic): 347.1416 | AlogP: 0.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.27 | CX Basic pKa: 7.93 | CX LogP: 1.55 | CX LogD: 1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -1.75 |
| 1. Łowicki D, Przybylski P.. (2022) Tandem construction of biological relevant aliphatic 5-membered N-heterocycles., 235 [PMID:35344904] [10.1016/j.ejmech.2022.114303] |
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