| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3125364
Max Phase: Preclinical
Molecular Formula: C26H31FN4O
Molecular Weight: 434.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)Cc1c(-c2ccc(C#CCCCCF)cc2)nn2c(C)cc(C)nc12
Standard InChI: InChI=1S/C26H31FN4O/c1-5-30(6-2)24(32)18-23-25(29-31-20(4)17-19(3)28-26(23)31)22-14-12-21(13-15-22)11-9-7-8-10-16-27/h12-15,17H,5-8,10,16,18H2,1-4H3
Standard InChI Key: GNEVGARODWCRMR-UHFFFAOYSA-N
Associated Targets(non-human)
Liver microsome 4459 Activities
Peripheral-type benzodiazepine receptor 1942 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 434.56 | Molecular Weight (Monoisotopic): 434.2482 | AlogP: 4.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 50.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.40 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.44 |
References
| 1. Médran-Navarrete V, Damont A, Peyronneau MA, Kuhnast B, Bernards N, Pottier G, Marguet F, Puech F, Boisgard R, Dollé F.. (2014) Preparation and evaluation of novel pyrazolo[1,5-a]pyrimidine acetamides, closely related to DPA-714, as potent ligands for imaging the TSPO 18kDa with PET., 24 (6): [PMID:24560538] [10.1016/j.bmcl.2014.01.080] |
Source
Source(1):