ID: ALA3274693
Chembl Id: CHEMBL3274693
PubChem CID: 5748589
Max Phase: Preclinical
Molecular Formula: C26H33NO4
Molecular Weight: 423.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@]12C=C[C@@]3(CC1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Standard InChI: InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18?,19-,22-,24-,25+,26-/m1/s1
Standard InChI Key: VSKIOMHXEUHYSI-WDWGERRTSA-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: 423.55 | Molecular Weight (Monoisotopic): 423.2410 | AlogP: 3.16 | #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: 10.35 | CX Basic pKa: 9.54 | CX LogP: 2.13 | CX LogD: 0.27 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.73 | Np Likeness Score: 1.73 |
| 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] |
Source(1):
