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ID: ALA1311517
Max Phase: Preclinical
Molecular Formula: C17H23N3O2
Molecular Weight: 301.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCCC1)C1CCCN1C(=O)Nc1ccccc1
Standard InChI: InChI=1S/C17H23N3O2/c21-16(18-13-9-4-5-10-13)15-11-6-12-20(15)17(22)19-14-7-2-1-3-8-14/h1-3,7-8,13,15H,4-6,9-12H2,(H,18,21)(H,19,22)
Standard InChI Key: VUXNAMPPHVINFC-UHFFFAOYSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Major prion protein 73 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 301.39 | Molecular Weight (Monoisotopic): 301.1790 | AlogP: 2.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
| 2. Pagadala NS, Bjorndahl TC, Joyce M, Wishart DS, Syed K, Landi A.. (2017) The compound (3-{5-[(2,5-dimethoxyphenyl)amino]-1,3,4-thiadiazolidin-2-yl}-5,8-methoxy-2H-chromen-2-one) inhibits the prion protein conversion from PrPC to PrPSc with lower IC50 in ScN2a cells., 25 (20): [PMID:28951092] [10.1016/j.bmc.2017.09.024] |
Source
Source(2):