| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4093621
Max Phase: Preclinical
Molecular Formula: C21H18N4O
Molecular Weight: 342.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(C)cc(N/N=C/c3ccnc4ccccc34)nc2c1
Standard InChI: InChI=1S/C21H18N4O/c1-14-11-21(24-20-12-16(26-2)7-8-17(14)20)25-23-13-15-9-10-22-19-6-4-3-5-18(15)19/h3-13H,1-2H3,(H,24,25)/b23-13+
Standard InChI Key: BHCGCTZWUIXMKF-YDZHTSKRSA-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 |
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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: 342.40 | Molecular Weight (Monoisotopic): 342.1481 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.40 | 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: 5.13 | CX LogP: 5.07 | CX LogD: 5.06 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -1.20 |
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):