| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3645251
Max Phase: Preclinical
Molecular Formula: C29H36F3N5O3
Molecular Weight: 559.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)[C@@H]1CCCO1
Standard InChI: InChI=1S/C29H36F3N5O3/c1-29(2,39-3)25(36(14-13-21(33)17-30)28(38)24-10-7-15-40-24)27-34-26(22-16-20(31)11-12-23(22)32)35-37(27)18-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,21,24-25H,7,10,13-15,17-18,33H2,1-3H3/t21-,24-,25-/m0/s1
Standard InChI Key: KXIAKGNVMHMZOV-TUSQITKMSA-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: 559.63 | Molecular Weight (Monoisotopic): 559.2770 | AlogP: 4.43 | #Rotatable Bonds: 12 |
| Polar Surface Area: 95.50 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.72 | CX LogP: 3.92 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.35 | Np Likeness Score: -0.81 |
References
| 1. (2013) Triazole compounds as KSP inhibitors, |
Source
Source(1):