ID: ALA3944476
Chembl Id: CHEMBL3944476
PubChem CID: 135541705
Max Phase: Preclinical
Molecular Formula: C15H13N3O4
Molecular Weight: 299.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C15H13N3O4/c19-14-7-3-12(4-8-14)10-16-17-15(20)9-11-1-5-13(6-2-11)18(21)22/h1-8,10,19H,9H2,(H,17,20)/b16-10+
Standard InChI Key: MLHMJTNYCDGHND-MHWRWJLKSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 299.29 | Molecular Weight (Monoisotopic): 299.0906 | AlogP: 1.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.11 | CX Basic pKa: 1.37 | CX LogP: 2.58 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -1.46 |
| 1. (2013) Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, |
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