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ID: ALA1886502
Max Phase: Preclinical
Molecular Formula: C19H19NO2
Molecular Weight: 293.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1C(=O)/C(=C\c1ccc(N(C)C)cc1)C2
Standard InChI: InChI=1S/C19H19NO2/c1-20(2)16-9-7-13(8-10-16)11-15-12-14-5-4-6-17(22-3)18(14)19(15)21/h4-11H,12H2,1-3H3/b15-11-
Standard InChI Key: RJJXDWKVXZSKMX-PTNGSMBKSA-N
Associated Targets(Human)
FEN1 Tchem Flap endonuclease 1 (12055 Activities)
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 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: 293.37 | Molecular Weight (Monoisotopic): 293.1416 | AlogP: 3.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.69 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):