ID: ALA3274696
Chembl Id: CHEMBL3274696
PubChem CID: 90678814
Max Phase: Preclinical
Molecular Formula: C27H35NO4
Molecular Weight: 437.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)C=C[C@@]3(CC2[C@](C)(O)CCC)[C@H]1C5
Standard InChI: InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19?,20-,23-,24-,25-,26+,27-/m1/s1
Standard InChI Key: OSQIRUUENNTOQL-RKXQAOTJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 437.58 | Molecular Weight (Monoisotopic): 437.2566 | AlogP: 3.72 | #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: 10.19 | CX Basic pKa: 8.61 | CX LogP: 3.29 | CX LogD: 2.23 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.66 | Np Likeness Score: 1.78 |
| 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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