ID: ALA3275465
Chembl Id: CHEMBL3275465
PubChem CID: 90679045
Max Phase: Preclinical
Molecular Formula: C21H27NO3
Molecular Weight: 341.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
Standard InChI: InChI=1S/C21H27NO3/c1-3-4-12(2)22-10-9-21-14-6-8-17(24)20(21)25-19-16(23)7-5-13(18(19)21)11-15(14)22/h5-8,12,14-15,17,20,23-24H,3-4,9-11H2,1-2H3/t12?,14-,15+,17-,20-,21-/m0/s1
Standard InChI Key: DHWLBQCTICKFAK-ZNCCBNMKSA-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 341.45 | Molecular Weight (Monoisotopic): 341.1991 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.93 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.79 | CX Basic pKa: 10.59 | CX LogP: 2.28 | CX LogD: 0.23 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: 1.81 |
| 1. DeGraw JI, Lawson JA, Crase JL, Johnson HL, Ellis M, Uyeno ET, Loew GH, Berkowitz DS.. (1978) Analgesics. 1. Synthesis and analgesic properties of N-sec-alkyl- and N-tert-alkylnormorphines., 21 (5): [PMID:207868] [10.1021/jm00203a002] |
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