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ID: ALA1907835
Max Phase: Preclinical
Molecular Formula: C22H23FN2O2
Molecular Weight: 366.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CN1CCOCC1)n1cc(C(=O)c2ccccc2F)c2ccccc21
Standard InChI: InChI=1S/C22H23FN2O2/c1-16(14-24-10-12-27-13-11-24)25-15-19(17-6-3-5-9-21(17)25)22(26)18-7-2-4-8-20(18)23/h2-9,15-16H,10-14H2,1H3/t16-/m1/s1
Standard InChI Key: YXWSEKFRRDMPBM-MRXNPFEDSA-N
Associated Targets(non-human)
Prostaglandin-H2 D-isomerase 67 Activities
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: 366.44 | Molecular Weight (Monoisotopic): 366.1744 | AlogP: 3.90 | #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: 6.73 | CX LogP: 4.11 | CX LogD: 4.03 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.38 |
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] |
Source
Source(1):