| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1830612
Max Phase: Preclinical
Molecular Formula: C36H26F3N5O
Molecular Weight: 601.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)c1
Standard InChI: InChI=1S/C36H26F3N5O/c37-36(38,39)34-22-33(27-10-15-32-26(21-27)9-8-25-5-1-2-7-31(25)32)44(41-34)30-13-11-29(12-14-30)42-16-18-43(19-17-42)35(45)28-6-3-4-24(20-28)23-40/h1-15,20-22H,16-19H2
Standard InChI Key: RVXPXQMRVDSRJN-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: 601.63 | Molecular Weight (Monoisotopic): 601.2089 | AlogP: 7.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.16 | 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: 4.10 | CX LogP: 7.76 | CX LogD: 7.76 |
| Aromatic Rings: 6 | Heavy Atoms: 45 | QED Weighted: 0.19 | Np Likeness Score: -1.36 |
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):