| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3639441
Max Phase: Preclinical
Molecular Formula: C27H34F3N5O3
Molecular Weight: 533.60
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](C)O
Standard InChI: InChI=1S/C27H34F3N5O3/c1-17(36)26(37)34(13-12-20(31)15-28)23(27(2,3)38-4)25-32-24(21-14-19(29)10-11-22(21)30)33-35(25)16-18-8-6-5-7-9-18/h5-11,14,17,20,23,36H,12-13,15-16,31H2,1-4H3/t17-,20-,23-/m0/s1
Standard InChI Key: CYSYCIAEKLVRKZ-NYDSKATKSA-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: 533.60 | Molecular Weight (Monoisotopic): 533.2614 | AlogP: 3.63 | #Rotatable Bonds: 12 |
| Polar Surface Area: 106.50 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 8.72 | CX LogP: 3.32 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.37 | Np Likeness Score: -0.79 |
References
| 1. (2013) Triazole compounds as KSP inhibitors, |
Source
Source(1):