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ID: ALA401000
Max Phase: Preclinical
Molecular Formula: C23H22FNO4
Molecular Weight: 395.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O[11CH3])c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
Standard InChI: InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3/i3-1
Standard InChI Key: DCRZYADKQRHHSF-KTXUZGJCSA-N
Associated Targets(Human)
Translocator protein 484 Activities
Associated Targets(non-human)
Peripheral-type benzodiazepine receptor 1942 Activities
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Blood 20 Activities
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Plasma 280 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: 395.43 | Molecular Weight (Monoisotopic): 395.1533 | AlogP: 5.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -0.97 |
References
| 1. Briard E, Zoghbi SS, Imaizumi M, Gourley JP, Shetty HU, Hong J, Cropley V, Fujita M, Innis RB, Pike VW.. (2008) Synthesis and evaluation in monkey of two sensitive 11C-labeled aryloxyanilide ligands for imaging brain peripheral benzodiazepine receptors in vivo., 51 (1): [PMID:18067245] [10.1021/jm0707370] |
| 2. Barresi E, Robello M, Costa B, Da Pozzo E, Baglini E, Salerno S, Da Settimo F, Martini C, Taliani S.. (2021) An update into the medicinal chemistry of translocator protein (TSPO) ligands., 209 [PMID:33081988] [10.1016/j.ejmech.2020.112924] |
Source
Source(1):