ID: ALA290366
Chembl Id: CHEMBL290366
PubChem CID: 14557458
Max Phase: Preclinical
Molecular Formula: C21H24N2O5
Molecular Weight: 384.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C(=O)C(CC(=O)NO)Cc1ccccc1)C(Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C21H24N2O5/c1-23(18(21(26)27)13-16-10-6-3-7-11-16)20(25)17(14-19(24)22-28)12-15-8-4-2-5-9-15/h2-11,17-18,28H,12-14H2,1H3,(H,22,24)(H,26,27)
Standard InChI Key: GHDOLEQBVCTJMN-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 384.43 | Molecular Weight (Monoisotopic): 384.1685 | AlogP: 1.90 | #Rotatable Bonds: 9 |
| Polar Surface Area: 106.94 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.93 | CX Basic pKa: ┄ | CX LogP: 2.26 | CX LogD: -0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.45 | 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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