| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1830608
Max Phase: Preclinical
Molecular Formula: C34H26F3N5O
Molecular Weight: 577.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccncc1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1
Standard InChI: InChI=1S/C34H26F3N5O/c35-34(36,37)32-22-31(26-7-12-30-25(21-26)6-5-23-3-1-2-4-29(23)30)42(39-32)28-10-8-27(9-11-28)40-17-19-41(20-18-40)33(43)24-13-15-38-16-14-24/h1-16,21-22H,17-20H2
Standard InChI Key: AZOIDPNEOWUHEN-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: 577.61 | Molecular Weight (Monoisotopic): 577.2089 | AlogP: 7.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.18 | CX LogP: 6.69 | CX LogD: 6.69 |
| Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -1.19 |
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):