ID: ALA1161396
Chembl Id: CHEMBL1161396
PubChem CID: 12773716
Max Phase: Preclinical
Molecular Formula: C17H23NO5
Molecular Weight: 321.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(NC(=O)C(CC(=O)O)Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C17H23NO5/c1-11(2)8-14(17(22)23)18-16(21)13(10-15(19)20)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)
Standard InChI Key: NCSSMGXILSGJBE-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: 321.37 | Molecular Weight (Monoisotopic): 321.1576 | AlogP: 1.94 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.70 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.84 | CX Basic pKa: ┄ | CX LogP: 2.44 | CX LogD: -3.51 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: 0.16 |
| 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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