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ID: ALA3415256
Max Phase: Preclinical
Molecular Formula: C13H16BrN3O
Molecular Weight: 310.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Brc1cccc(OCCCCCn2cncn2)c1
Standard InChI: InChI=1S/C13H16BrN3O/c14-12-5-4-6-13(9-12)18-8-3-1-2-7-17-11-15-10-16-17/h4-6,9-11H,1-3,7-8H2
Standard InChI Key: WZGRMVGCFWPVIF-UHFFFAOYSA-N
Associated Targets(non-human)
Hmox1 Heme oxygenase 1 (289 Activities)
Hmox2 Heme oxygenase 2 (264 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: 310.20 | Molecular Weight (Monoisotopic): 309.0477 | AlogP: 3.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.07 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -1.89 |
References
| 1. 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(1):