| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA273372
Max Phase: Preclinical
Molecular Formula: C24H28N2O3
Molecular Weight: 392.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(C(=O)c2ccc(OC)cc2)c2ccccc2n1CCN1CCOCC1
Standard InChI: InChI=1S/C24H28N2O3/c1-3-21-23(24(27)18-8-10-19(28-2)11-9-18)20-6-4-5-7-22(20)26(21)13-12-25-14-16-29-17-15-25/h4-11H,3,12-17H2,1-2H3
Standard InChI Key: NCQJQOTXLBQBMD-UHFFFAOYSA-N
Associated Targets(non-human)
Cannabinoid CB1 receptor 3458 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Prostaglandin-H2 D-isomerase 67 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 392.50 | Molecular Weight (Monoisotopic): 392.2100 | AlogP: 3.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.38 | CX LogP: 4.12 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.99 |
References
| 1. Bell MR, D'Ambra TE, Kumar V, Eissenstat MA, Herrmann JL, Wetzel JR, Rosi D, Philion RE, Daum SJ, Hlasta DJ.. (1991) Antinociceptive (aminoalkyl)indoles., 34 (3): [PMID:1900533] [10.1021/jm00107a034] |
| 2. Eissenstat MA, Bell MR, D'Ambra TE, Alexander EJ, Daum SJ, Ackerman JH, Gruett MD, Kumar V, Estep KG, Olefirowicz EM.. (1995) Aminoalkylindoles: structure-activity relationships of novel cannabinoid mimetics., 38 (16): [PMID:7636873] [10.1021/jm00016a013] |
Source
Source(1):