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ID: ALA1547135
Max Phase: Preclinical
Molecular Formula: C20H19N3O3
Molecular Weight: 349.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)CN2C(=O)NC3(CCc4ccccc43)C2=O)cc1
Standard InChI: InChI=1S/C20H19N3O3/c1-13-6-8-15(9-7-13)21-17(24)12-23-18(25)20(22-19(23)26)11-10-14-4-2-3-5-16(14)20/h2-9H,10-12H2,1H3,(H,21,24)(H,22,26)
Standard InChI Key: PHENLQFFSWSXBP-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Prion protein 315 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 349.39 | Molecular Weight (Monoisotopic): 349.1426 | AlogP: 2.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.71 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
| 2. Hosokawa-Muto J, Kamatari YO, Nakamura HK, Kuwata K.. (2009) Variety of antiprion compounds discovered through an in silico screen based on cellular-form prion protein structure: Correlation between antiprion activity and binding affinity., 53 (2): [PMID:19015328] [10.1128/aac.01112-08] |
Source
Source(2):