ID: ALA3274695
Chembl Id: CHEMBL3274695
PubChem CID: 90678813
Max Phase: Preclinical
Molecular Formula: C25H31NO4
Molecular Weight: 409.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)C=C[C@@]3(CC2C(C)(C)O)[C@H]1C5
Standard InChI: InChI=1S/C25H31NO4/c1-5-11-26-12-10-24-19-15-6-7-16(27)20(19)30-21(24)25(29-4)9-8-23(24,18(26)13-15)14-17(25)22(2,3)28/h5-9,17-18,21,27-28H,1,10-14H2,2-4H3/t17?,18-,21-,23-,24+,25-/m1/s1
Standard InChI Key: BEOULPHKWZEXTO-KAIIMSMESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 409.53 | Molecular Weight (Monoisotopic): 409.2253 | AlogP: 2.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.16 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.19 | CX Basic pKa: 8.61 | CX LogP: 2.33 | CX LogD: 1.26 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.75 | Np Likeness Score: 1.91 |
| 1. Loew GH, Berkowitz DS.. (1979) Intramolecular hydrogen bonding and conformational studies of bridged thebaine and oripavine opiate narcotic agonists and antagonists., 22 (6): [PMID:458815] [10.1021/jm00192a001] |
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