| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4540971
Max Phase: Preclinical
Molecular Formula: C14H14N4O
Molecular Weight: 254.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nccnc1C(=O)Nc1cccc(C2CC2)c1
Standard InChI: InChI=1S/C14H14N4O/c15-13-12(16-6-7-17-13)14(19)18-11-3-1-2-10(8-11)9-4-5-9/h1-3,6-9H,4-5H2,(H2,15,17)(H,18,19)
Standard InChI Key: KBCKNHAJPCMPOV-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: 254.29 | Molecular Weight (Monoisotopic): 254.1168 | AlogP: 2.19 | #Rotatable Bonds: 3 |
| 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: 0.98 | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.20 |
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):