ID: ALA3275467
Chembl Id: CHEMBL3275467
PubChem CID: 90679047
Max Phase: Preclinical
Molecular Formula: C21H25NO3
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C2CCCC2)CC[C@@]341
Standard InChI: InChI=1S/C21H25NO3/c23-16-7-5-12-11-15-14-6-8-17(24)20-21(14,18(12)19(16)25-20)9-10-22(15)13-3-1-2-4-13/h5-8,13-15,17,20,23-24H,1-4,9-11H2/t14-,15+,17-,20-,21-/m0/s1
Standard InChI Key: CKMDOXPMGOIRIN-PVHGPHFFSA-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: 339.44 | Molecular Weight (Monoisotopic): 339.1834 | AlogP: 2.51 | #Rotatable Bonds: 1 |
| 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: 9.78 | CX Basic pKa: 10.57 | CX LogP: 1.92 | CX LogD: -0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: 2.06 |
| 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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