ID: ALA1161399
Chembl Id: CHEMBL1161399
PubChem CID: 15580525
Max Phase: Preclinical
Molecular Formula: C18H26N2O5
Molecular Weight: 350.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NCCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C18H26N2O5/c1-12(2)10-15(18(24)25)20-17(23)14(19-9-8-16(21)22)11-13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
Standard InChI Key: UVYVUYQSYUDFDH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 350.42 | Molecular Weight (Monoisotopic): 350.1842 | AlogP: 1.28 | #Rotatable Bonds: 11 |
| Polar Surface Area: 115.73 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.14 | CX Basic pKa: 8.73 | CX LogP: -0.88 | CX LogD: -3.74 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: 0.04 |
| 1. Fournié-Zaluski MC, Chaillet P, Soroca-Lucas E, Marçais-Collado H, Costentin J, Roques BP.. (1983) New carboxyalkyl inhibitors of brain enkephalinase: synthesis, biological activity, and analgesic properties., 26 (1): [PMID:6298420] [10.1021/jm00355a013] |
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