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ID: ALA3964518
Max Phase: Preclinical
Molecular Formula: C16H16O5
Molecular Weight: 288.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(OC(C)C(=O)O)ccc2c3c(c(=O)oc12)CCC3
Standard InChI: InChI=1S/C16H16O5/c1-8-13(20-9(2)15(17)18)7-6-11-10-4-3-5-12(10)16(19)21-14(8)11/h6-7,9H,3-5H2,1-2H3,(H,17,18)
Standard InChI Key: DWNZLQPWQLNPRS-UHFFFAOYSA-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: 288.30 | Molecular Weight (Monoisotopic): 288.0998 | AlogP: 2.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.74 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.24 | CX Basic pKa: | CX LogP: 2.86 | CX LogD: -0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.31 |
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):