| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA430441
Max Phase: Preclinical
Molecular Formula: C14H19NO2
Molecular Weight: 233.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
Standard InChI: InChI=1S/C14H19NO2/c1-3-14-6-7-15(2)9-13(14)17-12-5-4-10(16)8-11(12)14/h4-5,8,13,16H,3,6-7,9H2,1-2H3/t13-,14-/m0/s1
Standard InChI Key: WYHZNSRQYYJYTK-KBPBESRZSA-N
Associated Targets(Human)
OPRK1 Tclin Kappa opioid receptor (16155 Activities)
OPRD1 Tclin Delta opioid receptor (15096 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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Associated Targets(non-human)
Oprk1 Kappa opioid receptor (991 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Oprm1 Mu opioid receptor (1674 Activities)
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Sigmar1 Sigma opioid receptor (160 Activities)
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Mus musculus (284745 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 233.31 | Molecular Weight (Monoisotopic): 233.1416 | AlogP: 2.14 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.93 | CX Basic pKa: 8.43 | CX LogP: 2.19 | CX LogD: 1.26 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: 1.41 |
References
| 1. Hutchison AJ, de Jesus R, Williams M, Simke JP, Neale RF, Jackson RH, Ambrose F, Barbaz BJ, Sills MA.. (1989) Benzofuro[2,3-c]pyridin-6-ols: synthesis, affinity for opioid-receptor subtypes, and antinociceptive activity., 32 (9): [PMID:2549247] [10.1021/jm00129a031] |
| 2. Zhang Y, Lee YS, Rothman RB, Dersch CM, Deschamps JR, Jacobson AE, Rice KC.. (2009) Probes for narcotic receptor mediated phenomena. 39. Enantiomeric N-substituted benzofuro[2,3-c]pyridin-6-ols: synthesis and topological relationship to oxide-bridged phenylmorphans., 52 (23): [PMID:19627147] [10.1021/jm9004225] |
| 3. Iyer MR, Rothman RB, Dersch CM, Jacobson AE, Rice KC.. (2013) Probes for narcotic receptor mediated phenomena. 47. Novel C4a- and N-substituted-1,2,3,4,4a,9a-hexahydrobenzofuro[2,3-c]pyridin-6-ols., 21 (11): [PMID:23618710] [10.1016/j.bmc.2013.02.060] |
Source
Source(1):