| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4078008
Max Phase: Preclinical
Molecular Formula: C21H17N5
Molecular Weight: 339.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C1=CC2=NC(N/N=C/c3ccnc4ccccc34)=C3CC=CN3C2C=C1
Standard InChI: InChI=1S/C21H17N5/c1-2-7-17-16(6-1)15(11-12-22-17)14-23-25-21-20-10-5-13-26(20)19-9-4-3-8-18(19)24-21/h1-9,11-14,19,25H,10H2/b23-14+
Standard InChI Key: WDAWARYCHWGIOT-OEAKJJBVSA-N
Associated Targets(non-human)
N2a 708 Activities
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 |
|---|
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: 339.40 | Molecular Weight (Monoisotopic): 339.1484 | AlogP: 3.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.04 | CX LogP: 3.44 | CX LogD: 3.42 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.18 |
References
| 1. Zaccagnini L, Brogi S, Brindisi M, Gemma S, Chemi G, Legname G, Campiani G, Butini S.. (2017) Identification of novel fluorescent probes preventing PrPSc replication in prion diseases., 127 [PMID:27842893] [10.1016/j.ejmech.2016.10.064] |
Source
Source(1):