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ID: ALA1453308
Max Phase: Preclinical
Molecular Formula: C6H14ClO5P
Molecular Weight: 196.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(CCP(=O)(O)O)C(=O)O.Cl
Standard InChI: InChI=1S/C6H13O5P.ClH/c1-6(2,5(7)8)3-4-12(9,10)11;/h3-4H2,1-2H3,(H,7,8)(H2,9,10,11);1H
Standard InChI Key: BCLBHEQMAQXMBH-UHFFFAOYSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Associated Targets(non-human)
nfo 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: 196.14 | Molecular Weight (Monoisotopic): 196.0501 | AlogP: 0.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.81 | CX Basic pKa: | CX LogP: -0.06 | CX LogD: -5.15 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.57 | Np Likeness Score: 0.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):