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ID: ALA3214629
Max Phase: Preclinical
Molecular Formula: C18H17ClN2O3
Molecular Weight: 344.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1Cl
Standard InChI: InChI=1S/C18H17ClN2O3/c1-12(20-21-18(22)14-4-2-3-5-15(14)19)6-7-13-8-9-16-17(10-13)24-11-23-16/h2-5,8-10H,6-7,11H2,1H3,(H,21,22)/b20-12+
Standard InChI Key: SHAIRFUKKPVBKE-UDWIEESQSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Vitamin D receptor 26531 Activities
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DNA polymerase iota 116820 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: 344.80 | Molecular Weight (Monoisotopic): 344.0928 | AlogP: 3.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 0.90 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):