| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3645253
Max Phase: Preclinical
Molecular Formula: C30H36F3N5O3
Molecular Weight: 571.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1
Standard InChI: InChI=1S/C30H36F3N5O3/c1-30(2,40-3)26(37(18-20-15-34-16-24(20)33)29(39)25-10-7-13-41-25)28-35-27(22-14-21(31)11-12-23(22)32)36-38(28)17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,20,24-26,34H,7,10,13,15-18H2,1-3H3/t20-,24-,25-,26-/m0/s1
Standard InChI Key: VIKGZRVRPOFCNE-CGIBELHQSA-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: 571.64 | Molecular Weight (Monoisotopic): 571.2770 | AlogP: 4.30 | #Rotatable Bonds: 10 |
| Polar Surface Area: 81.51 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 4.08 | CX LogD: 2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.39 | Np Likeness Score: -0.85 |
References
| 1. (2013) Triazole compounds as KSP inhibitors, |
Source
Source(1):