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ID: ALA1368922
Max Phase: Preclinical
Molecular Formula: C23H21NO4
Molecular Weight: 375.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1NC(=O)COc1cc(C)cc(C)c1)oc1ccccc12
Standard InChI: InChI=1S/C23H21NO4/c1-14-8-15(2)10-16(9-14)27-13-23(25)24-19-12-21-18(11-22(19)26-3)17-6-4-5-7-20(17)28-21/h4-12H,13H2,1-3H3,(H,24,25)
Standard InChI Key: SUTOLZSIAPPHTC-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 375.42 | Molecular Weight (Monoisotopic): 375.1471 | AlogP: 5.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.24 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -0.96 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):