ID: ALA417878
Chembl Id: CHEMBL417878
PubChem CID: 14557452
Max Phase: Preclinical
Molecular Formula: C15H20N2O5
Molecular Weight: 308.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCCNC(=O)C(CC(=O)NO)Cc1ccccc1
Standard InChI: InChI=1S/C15H20N2O5/c18-13(17-22)10-12(9-11-5-2-1-3-6-11)15(21)16-8-4-7-14(19)20/h1-3,5-6,12,22H,4,7-10H2,(H,16,21)(H,17,18)(H,19,20)
Standard InChI Key: HIIVSBUQALEEEY-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: 308.33 | Molecular Weight (Monoisotopic): 308.1372 | AlogP: 0.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 115.73 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.13 | CX Basic pKa: ┄ | CX LogP: 0.33 | CX LogD: -2.76 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.30 | Np Likeness Score: -0.13 |
| 1. Xie J, Soleilhac JM, Schmidt C, Peyroux J, Roques BP, Fournié-Zaluski MC.. (1989) New kelatorphan-related inhibitors of enkephalin metabolism: improved antinociceptive properties., 32 (7): [PMID:2738884] [10.1021/jm00127a017] |
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