| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3260327
Max Phase: Preclinical
Molecular Formula: C34H31FN6O5
Molecular Weight: 622.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnccc1Nc1nc(-c2nn(Cc3ccccc3F)c3c2CCC3)ncc1Oc1ccccc1C(=O)OCC
Standard InChI: InChI=1S/C34H31FN6O5/c1-3-44-33(42)23-11-6-8-15-28(23)46-29-19-37-32(39-31(29)38-26-16-17-36-18-24(26)34(43)45-4-2)30-22-12-9-14-27(22)41(40-30)20-21-10-5-7-13-25(21)35/h5-8,10-11,13,15-19H,3-4,9,12,14,20H2,1-2H3,(H,36,37,38,39)
Standard InChI Key: MUWIFASJZRARST-UHFFFAOYSA-N
Associated Targets(Human)
Mitotic checkpoint serine/threonine-protein kinase BUB1 387 Activities
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: 622.66 | Molecular Weight (Monoisotopic): 622.2340 | AlogP: 6.30 | #Rotatable Bonds: 11 |
| Polar Surface Area: 130.35 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.91 | CX Basic pKa: 5.99 | CX LogP: 7.94 | CX LogD: 7.92 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.17 | Np Likeness Score: -1.36 |
References
| 1. Brazeau JF, Rosse G.. (2014) Novel cycloalkenepyrazoles as inhibitors of bub1 kinase., 5 (4): [PMID:24900824] [10.1021/ml5000492] |
Source
Source(1):