| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA142977
Max Phase: Preclinical
Molecular Formula: C8H16ClNO4
Molecular Weight: 189.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOC(=O)CCC(=O)CN.Cl
Standard InChI: InChI=1S/C8H15NO4.ClH/c1-12-4-5-13-8(11)3-2-7(10)6-9;/h2-6,9H2,1H3;1H
Standard InChI Key: IXKYKGMDWDAILY-UHFFFAOYSA-N
Associated Targets(Human)
HCEC (18 Activities)
A549 (127892 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 189.21 | Molecular Weight (Monoisotopic): 189.1001 | AlogP: -0.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.83 | CX LogP: -0.89 | CX LogD: -1.46 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.43 | Np Likeness Score: -0.07 |
References
| 1. Berger Y, Greppi A, Siri O, Neier R, Juillerat-Jeanneret L.. (2000) Ethylene glycol and amino acid derivatives of 5-aminolevulinic acid as new photosensitizing precursors of protoporphyrin IX in cells., 43 (25): [PMID:11123982] [10.1021/jm000981q] |
Source
Source(1):