| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358264
Max Phase: Preclinical
Molecular Formula: C31H36F3N3O2
Molecular Weight: 539.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)ccc1C
Standard InChI: InChI=1S/C31H36F3N3O2/c1-5-7-24-19-26(13-10-21(24)2)29(38)36-28(30(39)35-16-17-37(3)4)18-22-11-14-23(15-12-22)25-8-6-9-27(20-25)31(32,33)34/h6,8-15,19-20,28H,5,7,16-18H2,1-4H3,(H,35,39)(H,36,38)
Standard InChI Key: NITWYWFBQXEHJU-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein KIFC1 51 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: 539.64 | Molecular Weight (Monoisotopic): 539.2760 | AlogP: 5.65 | #Rotatable Bonds: 11 |
| Polar Surface Area: 61.44 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 6.63 | CX LogD: 5.49 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.33 | Np Likeness Score: -0.98 |
References
| 1. Yang B, Lamb ML, Zhang T, Hennessy EJ, Grewal G, Sha L, Zambrowski M, Block MH, Dowling JE, Su N, Wu J, Deegan T, Mikule K, Wang W, Kaspera R, Chuaqui C, Chen H.. (2014) Discovery of potent KIFC1 inhibitors using a method of integrated high-throughput synthesis and screening., 57 (23): [PMID:25458601] [10.1021/jm501179r] |
Source
Source(1):