ID: ALA3960430
Chembl Id: CHEMBL3960430
PubChem CID: 847248
Max Phase: Preclinical
Molecular Formula: C14H10FN3O2
Molecular Weight: 271.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(-c2ccc(F)cc2)nc2cc(C(=O)O)nn12
Standard InChI: InChI=1S/C14H10FN3O2/c1-8-6-11(9-2-4-10(15)5-3-9)16-13-7-12(14(19)20)17-18(8)13/h2-7H,1H3,(H,19,20)
Standard InChI Key: SRNOGSRXJDCVQJ-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: 271.25 | Molecular Weight (Monoisotopic): 271.0757 | AlogP: 2.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.49 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.13 | CX Basic pKa: ┄ | CX LogP: 3.07 | CX LogD: -0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -2.01 |
| 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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