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ID: ALA5291421
Max Phase: Preclinical
Molecular Formula: C27H24F4N6O3
Molecular Weight: 442.50
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2nc(-c3ccc(F)cc3)cc2-c2ccc(/C=N/NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C25H23FN6O.C2HF3O2/c1-33-22-12-4-18(5-13-22)16-32-24(14-23(31-32)19-8-10-21(26)11-9-19)20-6-2-17(3-7-20)15-29-30-25(27)28;3-2(4,5)1(6)7/h2-15H,16H2,1H3,(H4,27,28,30);(H,6,7)/b29-15+;
Standard InChI Key: NUFKHMMXYQCPTG-GZPZNDDGSA-N
Associated Targets(Human)
Amiloride-sensitive cation channel 2, neuronal 57 Activities
Associated Targets(non-human)
Acid-sensing ion channel 1 41 Activities
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Acid-sensing ion channel 2 38 Activities
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Cortical neurone 598 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 442.50 | Molecular Weight (Monoisotopic): 442.1917 | AlogP: 4.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.82 | CX LogP: 4.70 | CX LogD: 4.69 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -1.58 |
References
| 1. Gornati D, Ciccone R, Vinciguerra A, Ippati S, Pannaccione A, Petrozziello T, Pizzi E, Hassan A, Colombo E, Barbini S, Milani M, Caccavone C, Randazzo P, Muzio L, Annunziato L, Menegon A, Secondo A, Mastrangelo E, Pignataro G, Seneci P.. (2021) Synthesis and Characterization of Novel Mono- and Bis-Guanyl Hydrazones as Potent and Selective ASIC1 Inhibitors Able to Reduce Brain Ischemic Insult., 64 (12.0): [PMID:34097384] [10.1021/acs.jmedchem.1c00305] |
Source
Source(1):