ID: ALA3275470
Chembl Id: CHEMBL3275470
PubChem CID: 90679051
Max Phase: Preclinical
Molecular Formula: C25H27NO3
Molecular Weight: 389.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Cc1ccccc1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
Standard InChI: InChI=1S/C25H27NO3/c1-15(13-16-5-3-2-4-6-16)26-12-11-25-18-8-10-21(28)24(25)29-23-20(27)9-7-17(22(23)25)14-19(18)26/h2-10,15,18-19,21,24,27-28H,11-14H2,1H3/t15?,18-,19+,21-,24-,25-/m0/s1
Standard InChI Key: HVAYCZHHBZEKLI-MCGXCCNXSA-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: 389.50 | Molecular Weight (Monoisotopic): 389.1991 | AlogP: 3.20 | #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: 9.85 | CX Basic pKa: 10.70 | CX LogP: 2.86 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.79 | Np Likeness Score: 1.47 |
| 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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