| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3276382
Max Phase: Preclinical
Molecular Formula: C15H17NO4
Molecular Weight: 275.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOC(=O)CCCNC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C15H17NO4/c1-2-11-19-14(17)9-6-10-16-15(18)20-12-13-7-4-3-5-8-13/h1,3-5,7-8H,6,9-12H2,(H,16,18)
Standard InChI Key: MYFYVEYJRGTXEA-UHFFFAOYSA-N
Associated Targets(non-human)
Ehrlich (1318 Activities)
W256 (236 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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P388 (20296 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 275.30 | Molecular Weight (Monoisotopic): 275.1158 | AlogP: 1.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.91 | CX LogD: 1.91 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.47 | Np Likeness Score: -0.81 |
References
| 1. Loeffler LJ, Sajadi Z, Hall IH.. (1977) Antineoplastic agents. 2. Structure-activity studies on N-protected vinyl, 1,2-dibromoethyl, and cyanomethyl esters of several amino acids., 20 (12): [PMID:592323] [10.1021/jm00222a009] |
Source
Source(1):