| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3277523
Max Phase: Preclinical
Molecular Formula: C18H26INO
Molecular Weight: 272.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(C)CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.[I-]
Standard InChI: InChI=1S/C18H25NO.HI/c1-19(2)10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20)12-16(13)18;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H/t15-,17+,18+;/m1./s1
Standard InChI Key: NGVASEFMHSXBDE-URVXVIKDSA-N
Associated Targets(non-human)
Ileum 856 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 272.41 | Molecular Weight (Monoisotopic): 272.2009 | AlogP: 3.23 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.09 | CX Basic pKa: | CX LogP: -0.81 | CX LogD: -0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: 1.73 |
References
| 1. Opheim KE, Cox BM.. (1976) Stereospecific interaction of the quaternized opiate, N-methyllevorphanol, with opiate receptors., 19 (6): [PMID:950661] [10.1021/jm00228a029] |
Source
Source(1):