| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099753
Max Phase: Preclinical
Molecular Formula: C26H26ClN3O
Molecular Weight: 431.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)C(=O)Cc1c(-c2ccc(Cl)cc2)nn2c(C)cc(-c3ccccc3)nc12
Standard InChI: InChI=1S/C26H26ClN3O/c1-4-18(5-2)24(31)16-22-25(20-11-13-21(27)14-12-20)29-30-17(3)15-23(28-26(22)30)19-9-7-6-8-10-19/h6-15,18H,4-5,16H2,1-3H3
Standard InChI Key: VFKDFKCUEYGMHU-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: 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: 431.97 | Molecular Weight (Monoisotopic): 431.1764 | AlogP: 6.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 47.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.44 | CX Basic pKa: 1.30 | CX LogP: 7.62 | CX LogD: 7.62 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -1.14 |
References
| 1. Cherukupalli S, Karpoormath R, Chandrasekaran B, Hampannavar GA, Thapliyal N, Palakollu VN.. (2017) An insight on synthetic and medicinal aspects of pyrazolo[1,5-a]pyrimidine scaffold., 126 [PMID:27894044] [10.1016/j.ejmech.2016.11.019] |
Source
Source(1):