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ID: ALA1451210
Max Phase: Preclinical
Molecular Formula: C18H23NO4
Molecular Weight: 317.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C
Standard InChI: InChI=1S/C18H23NO4/c1-11-6-7-13(22-5)12(10-11)19-14(20)18-9-8-17(4,15(21)23-18)16(18,2)3/h6-7,10H,8-9H2,1-5H3,(H,19,20)
Standard InChI Key: YCGJFIWFNGHVKJ-UHFFFAOYSA-N
Associated Targets(Human)
Troponin, cardiac muscle 276 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 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: 317.38 | Molecular Weight (Monoisotopic): 317.1627 | AlogP: 3.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.46 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: 0.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):