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ID: ALA1452451
Max Phase: Preclinical
Molecular Formula: C11H12N4O3
Molecular Weight: 248.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(OCCCn2cncn2)cc1
Standard InChI: InChI=1S/C11H12N4O3/c16-15(17)10-2-4-11(5-3-10)18-7-1-6-14-9-12-8-13-14/h2-5,8-9H,1,6-7H2
Standard InChI Key: AOOIHLJFOSMZBC-UHFFFAOYSA-N
Associated Targets(Human)
POLI Tchem DNA polymerase iota (116820 Activities)
MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Hmox2 Heme oxygenase 2 (264 Activities)
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Hmox1 Heme oxygenase 1 (289 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: 248.24 | Molecular Weight (Monoisotopic): 248.0909 | AlogP: 1.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.29 | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: -2.19 |
References
| 1. PubChem BioAssay data set, |
| 2. Salerno L, Pittalà V, Romeo G, Modica MN, Siracusa MA, Di Giacomo C, Acquaviva R, Barbagallo I, Tibullo D, Sorrenti V.. (2013) Evaluation of novel aryloxyalkyl derivatives of imidazole and 1,2,4-triazole as heme oxygenase-1 (HO-1) inhibitors and their antitumor properties., 21 (17): [PMID:23867390] [10.1016/j.bmc.2013.06.040] |
| 3. Salerno L, Pittalà V, Romeo G, Modica MN, Marrazzo A, Siracusa MA, Sorrenti V, Di Giacomo C, Vanella L, Parayath NN, Greish K.. (2015) Novel imidazole derivatives as heme oxygenase-1 (HO-1) and heme oxygenase-2 (HO-2) inhibitors and their cytotoxic activity in human-derived cancer cell lines., 96 [PMID:25874340] [10.1016/j.ejmech.2015.04.003] |
Source
Source(2):