| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA244778
Max Phase: Preclinical
Molecular Formula: C16H13N3O2
Molecular Weight: 279.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1=NN(c2ccccc2)C(=O)C1)c1ccccc1
Standard InChI: InChI=1S/C16H13N3O2/c20-15-11-14(17-16(21)12-7-3-1-4-8-12)18-19(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18,21)
Standard InChI Key: SJWZAQBUFIDJQO-UHFFFAOYSA-N
Associated Targets(Human)
NB69 175 Activities
Associated Targets(non-human)
ScN2a 522 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 279.30 | Molecular Weight (Monoisotopic): 279.1008 | AlogP: 2.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.86 | CX Basic pKa: | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -1.21 |
References
| 1. Kimata A, Nakagawa H, Ohyama R, Fukuuchi T, Ohta S, Doh-ura K, Suzuki T, Miyata N.. (2007) New series of antiprion compounds: pyrazolone derivatives have the potent activity of inhibiting protease-resistant prion protein accumulation., 50 (21): [PMID:17850126] [10.1021/jm070688r] |
Source
Source(1):