| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283449
Max Phase: Preclinical
Molecular Formula: C22H21BrN4O2S
Molecular Weight: 485.41
Associated Items:
Representations
Canonical SMILES: COc1ccc(C[C@H](CN)NC(=O)c2cc(Br)c(-c3ccnc4[nH]ccc34)s2)cc1
Standard InChI: InChI=1S/C22H21BrN4O2S/c1-29-15-4-2-13(3-5-15)10-14(12-24)27-22(28)19-11-18(23)20(30-19)16-6-8-25-21-17(16)7-9-26-21/h2-9,11,14H,10,12,24H2,1H3,(H,25,26)(H,27,28)/t14-/m1/s1
Standard InChI Key: NFDAXVLLAADPOQ-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: 485.41 | Molecular Weight (Monoisotopic): 484.0569 | AlogP: 4.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.03 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.02 | CX LogP: 3.74 | CX LogD: 2.12 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -0.69 |
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):