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ID: ALA1711448
Max Phase: Preclinical
Molecular Formula: C19H19NO3
Molecular Weight: 309.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1
Standard InChI: InChI=1S/C19H19NO3/c1-13-3-7-16(8-4-13)20-18(21)12-15(19(20)22)11-14-5-9-17(23-2)10-6-14/h3-10,15H,11-12H2,1-2H3
Standard InChI Key: FZHXBXKVCHGELH-UHFFFAOYSA-N
Associated Targets(Human)
Intestinal alkaline phosphatase 724 Activities
Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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: 309.37 | Molecular Weight (Monoisotopic): 309.1365 | AlogP: 3.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.52 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):