ID: ALA3275471
Chembl Id: CHEMBL3275471
Cas Number: 41590-60-7
PubChem CID: 90679052
Max Phase: Preclinical
Molecular Formula: C19H23NO3
Molecular Weight: 313.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
Standard InChI: InChI=1S/C19H23NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h3-6,12-13,15,18,21-22H,2,7-10H2,1H3/t12-,13+,15-,18-,19-/m0/s1
Standard InChI Key: NXJPPUHGGHXXJJ-SSTWWWIQSA-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: 313.40 | Molecular Weight (Monoisotopic): 313.1678 | AlogP: 1.98 | #Rotatable Bonds: 2 |
| 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: 10.37 | CX Basic pKa: 9.56 | CX LogP: 1.64 | CX LogD: -0.24 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: 2.04 |
| 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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