ID: ALA230539
Chembl Id: CHEMBL230539
Max Phase: Preclinical
Molecular Formula: C16H11NO3
Molecular Weight: 265.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=C(Nc2ccccc2O)c2ccccc2C1=O
Standard InChI: InChI=1S/C16H11NO3/c18-14-8-4-3-7-12(14)17-13-9-15(19)16(20)11-6-2-1-5-10(11)13/h1-9,17-18H
Standard InChI Key: BNOCMOBNZBUGRY-UHFFFAOYSA-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: 265.27 | Molecular Weight (Monoisotopic): 265.0739 | AlogP: 2.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.45 | CX Basic pKa: ┄ | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: 0.37 |
| 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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