| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3260328
Max Phase: Preclinical
Molecular Formula: C27H28FN7O4
Molecular Weight: 533.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cnccc1N(CCO)c1nc(-c2nn(Cc3ccccc3F)c3c2CCC3)ncc1OCCO
Standard InChI: InChI=1S/C27H28FN7O4/c28-20-6-2-1-4-17(20)16-35-22-7-3-5-18(22)24(33-35)26-31-15-23(39-13-12-37)27(32-26)34(10-11-36)21-8-9-30-14-19(21)25(29)38/h1-2,4,6,8-9,14-15,36-37H,3,5,7,10-13,16H2,(H2,29,38)
Standard InChI Key: XEXFCVNVCYBDBR-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: 533.56 | Molecular Weight (Monoisotopic): 533.2187 | AlogP: 2.01 | #Rotatable Bonds: 11 |
| Polar Surface Area: 152.51 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.34 | CX Basic pKa: 6.21 | CX LogP: 1.81 | CX LogD: 1.78 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -1.40 |
References
| 1. Brazeau JF, Rosse G.. (2014) Novel cycloalkenepyrazoles as inhibitors of bub1 kinase., 5 (4): [PMID:24900824] [10.1021/ml5000492] |
Source
Source(1):