| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204536
Max Phase: Preclinical
Molecular Formula: C23H26N2O2
Molecular Weight: 362.47
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(C)cc12
Standard InChI: InChI=1S/C23H26N2O2/c1-4-13-25(14-5-2)23(27)22(26)20-18-15-16(3)11-12-19(18)24-21(20)17-9-7-6-8-10-17/h6-12,15,24H,4-5,13-14H2,1-3H3
Standard InChI Key: QDDKWLNDHXMXTP-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: 362.47 | Molecular Weight (Monoisotopic): 362.1994 | AlogP: 4.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.58 | CX Basic pKa: | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -0.85 |
References
| 1. Robello M, Barresi E, Baglini E, Salerno S, Taliani S, Settimo FD.. (2021) The Alpha Keto Amide Moiety as a Privileged Motif in Medicinal Chemistry: Current Insights and Emerging Opportunities., 64 (7.0): [PMID:33764065] [10.1021/acs.jmedchem.0c01808] |
Source
Source(1):