| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1830616
Max Phase: Preclinical
Molecular Formula: C35H28F3N5O
Molecular Weight: 591.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1
Standard InChI: InChI=1S/C35H28F3N5O/c36-35(37,38)33-22-32(26-9-16-31-25(21-26)6-5-23-3-1-2-4-30(23)31)43(40-33)29-14-12-28(13-15-29)41-17-19-42(20-18-41)34(44)24-7-10-27(39)11-8-24/h1-16,21-22H,17-20,39H2
Standard InChI Key: JJBJZFCUKCRTPL-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 |
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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: 591.64 | Molecular Weight (Monoisotopic): 591.2246 | AlogP: 7.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.17 | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 6 | Heavy Atoms: 44 | QED Weighted: 0.17 | Np Likeness Score: -1.08 |
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):