ID: ALA3274694
Chembl Id: CHEMBL3274694
PubChem CID: 90678812
Max Phase: Preclinical
Molecular Formula: C28H37NO4
Molecular Weight: 451.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC[C@@](C)(O)C1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
Standard InChI: InChI=1S/C28H37NO4/c1-4-9-25(2,31)20-15-26-10-11-28(20,32-3)24-27(26)12-13-29(16-17-5-6-17)21(26)14-18-7-8-19(30)23(33-24)22(18)27/h7-8,10-11,17,20-21,24,30-31H,4-6,9,12-16H2,1-3H3/t20?,21-,24-,25-,26-,27+,28-/m1/s1
Standard InChI Key: CGHBSQDYWJWFTI-CBQMEVRWSA-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: 451.61 | Molecular Weight (Monoisotopic): 451.2723 | AlogP: 3.94 | #Rotatable Bonds: 6 |
| 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: 10.35 | CX Basic pKa: 9.54 | CX LogP: 3.10 | CX LogD: 1.24 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.64 | Np Likeness Score: 1.62 |
| 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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