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ID: ALA1927732
Max Phase: Preclinical
Molecular Formula: C13H9N3OS
Molecular Weight: 255.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2cccnc2[nH]c(=S)n1-c1ccccc1
Standard InChI: InChI=1S/C13H9N3OS/c17-12-10-7-4-8-14-11(10)15-13(18)16(12)9-5-2-1-3-6-9/h1-8H,(H,14,15,18)
Standard InChI Key: ZWIFJDMIIROEBY-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 7A 1104 Activities
Lysyl oxidase 75 Activities
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Lysyl oxidase homolog 2 834 Activities
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Lysyl oxidase homolog 3 44 Activities
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Lysyl oxidase homolog 4 29 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 |
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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: 255.30 | Molecular Weight (Monoisotopic): 255.0466 | AlogP: 2.44 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.27 | CX Basic pKa: 1.51 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -1.39 |
References
| 1. Redondo M, Zarruk JG, Ceballos P, Pérez DI, Pérez C, Perez-Castillo A, Moro MA, Brea J, Val C, Cadavid MI, Loza MI, Campillo NE, Martínez A, Gil C.. (2012) Neuroprotective efficacy of quinazoline type phosphodiesterase 7 inhibitors in cellular cultures and experimental stroke model., 47 [PMID:22100138] [10.1016/j.ejmech.2011.10.040] |
| 2. Hajdú I, Kardos J, Major B, Fabó G, Lőrincz Z, Cseh S, Dormán G.. (2018) Inhibition of the LOX enzyme family members with old and new ligands. Selectivity analysis revisited., 28 (18): [PMID:30098867] [10.1016/j.bmcl.2018.07.001] |
Source
Source(1):