ID: ALA3275469
Chembl Id: CHEMBL3275469
PubChem CID: 90679050
Max Phase: Preclinical
Molecular Formula: C23H29NO3
Molecular Weight: 367.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C2CCCCCC2)CC[C@@]341
Standard InChI: InChI=1S/C23H29NO3/c25-18-9-7-14-13-17-16-8-10-19(26)22-23(16,20(14)21(18)27-22)11-12-24(17)15-5-3-1-2-4-6-15/h7-10,15-17,19,22,25-26H,1-6,11-13H2/t16-,17+,19-,22-,23-/m0/s1
Standard InChI Key: WAQRKTFLMCNKNB-JIAAILLZSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 367.49 | Molecular Weight (Monoisotopic): 367.2147 | AlogP: 3.29 | #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: 9.91 | CX Basic pKa: 10.90 | CX LogP: 2.49 | CX LogD: 0.43 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: 1.89 |
| 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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