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ID: ALA3968701
Max Phase: Preclinical
Molecular Formula: C16H11N3O4
Molecular Weight: 309.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC(c2ccccc2)=N/C1=C\Nc1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C16H11N3O4/c20-16-14(18-15(23-16)11-5-2-1-3-6-11)10-17-12-7-4-8-13(9-12)19(21)22/h1-10,17H/b14-10-
Standard InChI Key: FNZDRFHAYZRUFY-UVTDQMKNSA-N
Associated Targets(non-human)
Biliverdin-producing heme oxygenase 120 Activities
Heme oxygenase 252 Activities
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Pseudomonas aeruginosa 123386 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: 309.28 | Molecular Weight (Monoisotopic): 309.0750 | AlogP: 2.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.33 | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.41 | Np Likeness Score: -1.66 |
References
| 1. (2013) Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, |
Source
Source(1):