| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4061482
Max Phase: Preclinical
Molecular Formula: C22H27N3O2
Molecular Weight: 365.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(C)cc(C)nc12
Standard InChI: InChI=1S/C22H27N3O2/c1-6-16(7-2)20(26)13-19-21(17-8-10-18(27-5)11-9-17)24-25-15(4)12-14(3)23-22(19)25/h8-12,16H,6-7,13H2,1-5H3
Standard InChI Key: NKDDFUXDNPNDOJ-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: 365.48 | Molecular Weight (Monoisotopic): 365.2103 | AlogP: 4.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 1.44 | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -1.05 |
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):