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ID: ALA12566
Max Phase: Preclinical
Molecular Formula: C26H26N2O3
Molecular Weight: 414.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCOC(O)C1
Standard InChI: InChI=1S/C26H26N2O3/c1-18-25(26(30)21-11-6-8-19-7-2-3-9-20(19)21)22-10-4-5-12-23(22)28(18)14-13-27-15-16-31-24(29)17-27/h2-12,24,29H,13-17H2,1H3
Standard InChI Key: JZXYCRJWCYISME-UHFFFAOYSA-N
Associated Targets(non-human)
Prostaglandin-H2 D-isomerase 67 Activities
Mus musculus 284745 Activities
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Cannabinoid CB1 receptor 3458 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: 414.51 | Molecular Weight (Monoisotopic): 414.1943 | AlogP: 3.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 5.99 | CX LogP: 4.38 | CX LogD: 4.36 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -0.59 |
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. Shim JY, Collantes ER, Welsh WJ, Subramaniam B, Howlett AC, Eissenstat MA, Ward SJ.. (1998) Three-dimensional quantitative structure-activity relationship study of the cannabimimetic (aminoalkyl)indoles using comparative molecular field analysis., 41 (23): [PMID:9804691] [10.1021/jm980305c] |
Source
Source(1):