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ID: ALA4072923
Max Phase: Preclinical
Molecular Formula: C22H19N5O
Molecular Weight: 369.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=CC2=NC(N/N=C/c3ccnc4ccccc34)=C3CC=CN3C2C=C1
Standard InChI: InChI=1S/C22H19N5O/c1-28-16-8-9-20-19(13-16)25-22(21-7-4-12-27(20)21)26-24-14-15-10-11-23-18-6-3-2-5-17(15)18/h2-6,8-14,20,26H,7H2,1H3/b24-14+
Standard InChI Key: SIACXPRXLWONRF-ZVHZXABRSA-N
Associated Targets(non-human)
N2a 708 Activities
ScN2a 522 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 |
|---|
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: 369.43 | Molecular Weight (Monoisotopic): 369.1590 | AlogP: 3.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.42 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -0.07 |
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):