| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181685
Max Phase: Preclinical
Molecular Formula: C21H21N5O2
Molecular Weight: 375.43
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)Cn1c(=O)n2nc(-c3ccccc3)nc2c2ccccc21
Standard InChI: InChI=1S/C21H21N5O2/c1-3-24(4-2)18(27)14-25-17-13-9-8-12-16(17)20-22-19(23-26(20)21(25)28)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
Standard InChI Key: UXHPZLOQKVBQFU-UHFFFAOYSA-N
Associated Targets(non-human)
Peripheral-type benzodiazepine receptor 1942 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 375.43 | Molecular Weight (Monoisotopic): 375.1695 | AlogP: 2.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.50 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.89 |
References
| 1. 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):