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ID: ALA1407852
Max Phase: Preclinical
Molecular Formula: C13H15NaO3
Molecular Weight: 220.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([O-])CC1CCCc2ccccc2C1O.[Na+]
Standard InChI: InChI=1S/C13H16O3.Na/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16;/h1-2,4,7,10,13,16H,3,5-6,8H2,(H,14,15);/q;+1/p-1
Standard InChI Key: ZCIFURZBRHITAI-UHFFFAOYSA-M
Associated Targets(Human)
Bloom syndrome protein 4248 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Associated Targets(non-human)
Endonuclease 4 425 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: 220.27 | Molecular Weight (Monoisotopic): 220.1099 | AlogP: 2.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.58 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: -0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: 0.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):