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ID: ALA3392365
Max Phase: Preclinical
Molecular Formula: C20H27NO6S
Molecular Weight: 409.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN1[C@@H](CC(=O)O)c2ccc(/C=C/C(=O)O)cc2S1(=O)=O
Standard InChI: InChI=1S/C20H27NO6S/c1-2-3-4-5-6-7-12-21-17(14-20(24)25)16-10-8-15(9-11-19(22)23)13-18(16)28(21,26)27/h8-11,13,17H,2-7,12,14H2,1H3,(H,22,23)(H,24,25)/b11-9+/t17-/m0/s1
Standard InChI Key: RXXNIINWHCUARN-KAMXEHQASA-N
Associated Targets(Human)
DNA polymerase kappa 8653 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 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: 409.50 | Molecular Weight (Monoisotopic): 409.1559 | AlogP: 3.67 | #Rotatable Bonds: 11 |
| Polar Surface Area: 111.98 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.05 | CX Basic pKa: | CX LogP: 3.82 | CX LogD: -2.92 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: 0.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):