| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288596
Max Phase: Preclinical
Molecular Formula: C19H15N3O
Molecular Weight: 301.35
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccnc3cc(-c4ccccc4)nn23)cc1
Standard InChI: InChI=1S/C19H15N3O/c1-23-16-9-7-15(8-10-16)18-11-12-20-19-13-17(21-22(18)19)14-5-3-2-4-6-14/h2-13H,1H3
Standard InChI Key: AWZKYVMSDYUJEK-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 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: 301.35 | Molecular Weight (Monoisotopic): 301.1215 | AlogP: 4.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.31 | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -1.40 |
References
| 1. Hammouda MM, Gaffer HE, Elattar KM.. (2022) Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold., 13 (10.0): [PMID:36325400] [10.1039/d2md00192f] |
Source
Source(1):