| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228611
Max Phase: Preclinical
Molecular Formula: C24H19N5
Molecular Weight: 377.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C#N)c1cccc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1
Standard InChI: InChI=1S/C24H19N5/c1-24(2,14-25)17-7-5-6-15(12-17)16-10-11-19-18(13-16)22(29-28-19)23-26-20-8-3-4-9-21(20)27-23/h3-13H,1-2H3,(H,26,27)(H,28,29)
Standard InChI Key: RMKFZDYJGGBHKL-UHFFFAOYSA-N
Associated Targets(Human)
3-phosphoinositide dependent protein kinase-1 3758 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 377.45 | Molecular Weight (Monoisotopic): 377.1640 | AlogP: 5.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.10 | CX Basic pKa: 3.94 | CX LogP: 5.44 | CX LogD: 5.43 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -0.95 |
References
| 1. Chen T, Sorna V, Choi S, Call L, Bearss J, Carpenter K, Warner SL, Sharma S, Bearss DJ, Vankayalapati H.. (2017) Fragment-based design, synthesis, biological evaluation, and SAR of 1H-benzo[d]imidazol-2-yl)-1H-indazol derivatives as potent PDK1 inhibitors., 27 (24): [PMID:29150397] [10.1016/j.bmcl.2017.10.041] |
Source
Source(1):