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ID: ALA337134
Max Phase: Preclinical
Molecular Formula: C23H25FN2O2
Molecular Weight: 380.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)c2ccccc2F)c2ccccc2n1[C@@H](C)CN1CCOCC1
Standard InChI: InChI=1S/C23H25FN2O2/c1-16(15-25-11-13-28-14-12-25)26-17(2)22(19-8-4-6-10-21(19)26)23(27)18-7-3-5-9-20(18)24/h3-10,16H,11-15H2,1-2H3/t16-/m0/s1
Standard InChI Key: COEIKTDOBBJAHE-INIZCTEOSA-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: 380.46 | Molecular Weight (Monoisotopic): 380.1900 | AlogP: 4.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.77 | CX LogP: 4.31 | CX LogD: 4.22 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.26 |
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):