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ID: ALA4075904
Max Phase: Preclinical
Molecular Formula: C23H19N5O2
Molecular Weight: 397.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=CC2=NC(N/N=C/c3ccnc4ccccc34)=C3CC=CN3C2C=C1
Standard InChI: InChI=1S/C23H19N5O2/c1-30-23(29)15-8-9-20-19(13-15)26-22(21-7-4-12-28(20)21)27-25-14-16-10-11-24-18-6-3-2-5-17(16)18/h2-6,8-14,20,27H,7H2,1H3/b25-14+
Standard InChI Key: ZHHRXSGKGNSUCV-AFUMVMLFSA-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: 397.44 | Molecular Weight (Monoisotopic): 397.1539 | AlogP: 3.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.49 | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.34 |
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):