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ID: ALA251953
Max Phase: Preclinical
Molecular Formula: C21H21ClN2O
Molecular Weight: 352.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
Standard InChI: InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m0/s1/i3-1
Standard InChI Key: RAVIZVQZGXBOQO-MGICXFKJSA-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: 352.87 | Molecular Weight (Monoisotopic): 352.1342 | AlogP: 5.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.88 | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.09 |
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] |
Source
Source(1):