ID: ALA4589226
Chembl Id: CHEMBL4589226
PubChem CID: 155567761
Max Phase: Preclinical
Molecular Formula: C17H19NO4
Molecular Weight: 301.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN1CC[C@]23C4C5=CC=C(O)C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5=O
Standard InChI: InChI=1S/C17H19NO4/c1-18-7-6-17-9-3-5-11(20)16(17)22-15-10(19)4-2-8(12(15)17)14(21)13(9)18/h2-5,9,11-13,15-16,19-20H,6-7H2,1H3/t9-,11-,12?,13-,15?,16-,17-/m0/s1
Standard InChI Key: WUUJGKKQNRTQQU-HGDCATNCSA-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: Unknown | 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: 301.34 | Molecular Weight (Monoisotopic): 301.1314 | AlogP: 0.57 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 70.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.19 | CX Basic pKa: 8.18 | CX LogP: -1.11 | CX LogD: -1.10 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.64 | Np Likeness Score: 2.07 |
| 1. (2013) Combinatorial therapies for the treatment of neoplasias using the opioid growth factor receptor, |
Source(1):
