| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3645252
Max Phase: Preclinical
Molecular Formula: C28H33F4N5O3
Molecular Weight: 563.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@H](C)O
Standard InChI: InChI=1S/C28H33F4N5O3/c1-16(38)27(39)36(15-18-12-33-13-23(18)32)24(28(2,3)40-4)26-34-25(21-11-20(30)8-9-22(21)31)35-37(26)14-17-6-5-7-19(29)10-17/h5-11,16,18,23-24,33,38H,12-15H2,1-4H3/t16-,18-,23-,24-/m0/s1
Standard InChI Key: SPWPPZWZCGQLGC-KVOAMPFWSA-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: 563.60 | Molecular Weight (Monoisotopic): 563.2520 | AlogP: 3.64 | #Rotatable Bonds: 10 |
| Polar Surface Area: 92.51 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 9.47 | CX LogP: 3.63 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.37 | Np Likeness Score: -0.95 |
References
| 1. (2013) Triazole compounds as KSP inhibitors, |
Source
Source(1):