| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3645244
Max Phase: Preclinical
Molecular Formula: C28H34F3N5O2
Molecular Weight: 529.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](O)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C
Standard InChI: InChI=1S/C28H34F3N5O2/c1-17(37)27(38)35(16-19-13-32-14-23(19)31)24(28(2,3)4)26-33-25(21-12-20(29)10-11-22(21)30)34-36(26)15-18-8-6-5-7-9-18/h5-12,17,19,23-24,32,37H,13-16H2,1-4H3/t17-,19-,23-,24-/m0/s1
Standard InChI Key: DPWFPLHTMSSYKU-NZUPQLOKSA-N
Associated Targets(Human)
Kinesin-like protein 1 1720 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: 529.61 | Molecular Weight (Monoisotopic): 529.2665 | AlogP: 4.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.28 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 9.47 | CX LogP: 4.70 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.46 | Np Likeness Score: -1.02 |
References
| 1. (2013) Triazole compounds as KSP inhibitors, |
Source
Source(1):