| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1830599
Max Phase: Preclinical
Molecular Formula: C27H21F3N4O
Molecular Weight: 474.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)CCNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
Standard InChI: InChI=1S/C27H21F3N4O/c28-27(29,30)25-16-24(34(33-25)21-10-8-20(9-11-21)32-14-13-26(31)35)19-7-12-23-18(15-19)6-5-17-3-1-2-4-22(17)23/h1-12,15-16,32H,13-14H2,(H2,31,35)
Standard InChI Key: QJFVSTHBXDYJOM-UHFFFAOYSA-N
Associated Targets(Human)
3-phosphoinositide dependent protein kinase-2, PDK2 (54 Activities)
PDPK1 Tchem 3-phosphoinositide dependent protein kinase-1 (3758 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 474.49 | Molecular Weight (Monoisotopic): 474.1667 | AlogP: 6.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.61 | CX LogP: 5.25 | CX LogD: 5.24 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -1.07 |
References
| 1. Lee SL, Hsu EC, Chou CC, Chuang HC, Bai LY, Kulp SK, Chen CS.. (2011) Identification and characterization of a novel integrin-linked kinase inhibitor., 54 (18): [PMID:21823616] [10.1021/jm2007744] |
Source
Source(1):