| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4566521
Max Phase: Preclinical
Molecular Formula: C11H9BrN4O
Molecular Weight: 293.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncc(Br)cc1C(=O)Nc1ccncc1
Standard InChI: InChI=1S/C11H9BrN4O/c12-7-5-9(10(13)15-6-7)11(17)16-8-1-3-14-4-2-8/h1-6H,(H2,13,15)(H,14,16,17)
Standard InChI Key: DGGFKPSPROBKQP-UHFFFAOYSA-N
Associated Targets(Human)
Protein kinase C iota 2821 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 293.12 | Molecular Weight (Monoisotopic): 291.9960 | AlogP: 2.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.90 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.61 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.89 | Np Likeness Score: -1.68 |
References
| 1. Kwiatkowski J, Baburajendran N, Poulsen A, Liu B, Tee DHY, Wong YX, Poh ZY, Ong EH, Dinie N, Cherian J, Jansson AE, Hill J, Keller TH, Hung AW.. (2019) Fragment-based Discovery of a Small-Molecule Protein Kinase C-iota Inhibitor Binding Post-kinase Domain Residues., 10 (3): [PMID:30891133] [10.1021/acsmedchemlett.8b00546] |
Source
Source(1):