| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202966
Max Phase: Preclinical
Molecular Formula: C26H31IN6O3
Molecular Weight: 602.48
Associated Items:
Representations
Canonical SMILES: CCCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2I)c1
Standard InChI: InChI=1S/C26H31IN6O3/c1-4-6-24(34)29-18-7-5-8-20(15-18)36-25-21(27)17-28-26(31-25)30-22-10-9-19(16-23(22)35-3)33-13-11-32(2)12-14-33/h5,7-10,15-17H,4,6,11-14H2,1-3H3,(H,29,34)(H,28,30,31)
Standard InChI Key: BPYKQTHTQTXEMN-UHFFFAOYSA-N
Associated Targets(Human)
NUAK family SNF1-like kinase 2 630 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 602.48 | Molecular Weight (Monoisotopic): 602.1502 | AlogP: 5.12 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 7.84 | CX LogP: 5.37 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.66 |
References
| 1. Faisal M, Kim JH, Yoo KH, Roh EJ, Hong SS, Lee SH.. (2021) Development and Therapeutic Potential of NUAKs Inhibitors., 64 (1.0): [PMID:33356242] [10.1021/acs.jmedchem.0c00533] |
Source
Source(1):