| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4450572
Max Phase: Preclinical
Molecular Formula: C18H15N5O2
Molecular Weight: 333.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cccc(-c2cnc(N)c(C(=O)Nc3ccncc3)c2)c1
Standard InChI: InChI=1S/C18H15N5O2/c19-16-15(18(25)23-14-4-6-21-7-5-14)9-13(10-22-16)11-2-1-3-12(8-11)17(20)24/h1-10H,(H2,19,22)(H2,20,24)(H,21,23,25)
Standard InChI Key: ARMYQZBDNOLOQT-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: 333.35 | Molecular Weight (Monoisotopic): 333.1226 | AlogP: 2.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 123.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.69 | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.35 |
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):