ID: ALA5277709
Chembl Id: CHEMBL5277709
Max Phase: Preclinical
Molecular Formula: C21H21IN2O
Molecular Weight: 444.32
Associated Items:
Canonical SMILES: CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2[123I])n1
Standard InChI: InChI=1S/C21H21IN2O/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/i22-4
Standard InChI Key: PYUYMBOKENEYDV-NHTLRXQVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 444.32 | Molecular Weight (Monoisotopic): 444.0699 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.97 | CX LogP: 5.69 | CX LogD: 5.69 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -0.93 |
| 1. Giordani A, Menziani MC, Moresco RM, Matarrese M, Paolino M, Saletti M, Giuliani G, Anzini M, Cappelli A.. (2021) Exploring Translocator Protein (TSPO) Medicinal Chemistry: An Approach for Targeting Radionuclides and Boron Atoms to Mitochondria., 64 (14.0): [PMID:34254805] [10.1021/acs.jmedchem.1c00379] |
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