| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269041
Max Phase: Preclinical
Molecular Formula: C21H25BrN4OS
Molecular Weight: 461.43
Associated Items:
Representations
Canonical SMILES: NC[C@@H](CC1CCCCC1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
Standard InChI: InChI=1S/C21H25BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4-2-1-3-5-13)28-19(17)15-6-8-24-20-16(15)7-9-25-20/h6-9,11,13-14H,1-5,10,12,23H2,(H,24,25)(H,26,27)/t14-/m1/s1
Standard InChI Key: GHUNSPMEIRXTBW-CQSZACIVSA-N
Associated Targets(Human)
Serine/threonine-protein kinase Nek1 1886 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: 461.43 | Molecular Weight (Monoisotopic): 460.0932 | AlogP: 5.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.80 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.18 | CX LogP: 4.37 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -0.58 |
References
| 1. Wells CI, Kapadia NR, Couñago RM, Drewry DH.. (2018) In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases., 9 (1): [PMID:30108900] [10.1039/C7MD00510E] |
Source
Source(1):