| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4517782
Max Phase: Preclinical
Molecular Formula: C20H21N7O
Molecular Weight: 375.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2cccc(N3CCNCC3)c2)nc1C(=O)Nc1ccncc1
Standard InChI: InChI=1S/C20H21N7O/c21-19-18(20(28)25-15-4-6-22-7-5-15)26-17(13-24-19)14-2-1-3-16(12-14)27-10-8-23-9-11-27/h1-7,12-13,23H,8-11H2,(H2,21,24)(H,22,25,28)
Standard InChI Key: WPRPIXQUMYDVHQ-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: 375.44 | Molecular Weight (Monoisotopic): 375.1808 | AlogP: 1.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.06 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 8.87 | CX LogP: 1.82 | CX LogD: 0.33 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -1.45 |
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):