| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3680847
Max Phase: Preclinical
Molecular Formula: C31H36F3N3O2S
Molecular Weight: 571.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)N(C[C@@H]1CNC[C@@H]1F)C(=O)[C@@H]1CCCO1
Standard InChI: InChI=1S/C31H36F3N3O2S/c1-31(2,3)28(37(18-20-16-35-17-24(20)34)30(38)25-10-7-13-39-25)27-26(14-19-8-5-4-6-9-19)40-29(36-27)22-15-21(32)11-12-23(22)33/h4-6,8-9,11-12,15,20,24-25,28,35H,7,10,13-14,16-18H2,1-3H3/t20-,24-,25-,28-/m0/s1
Standard InChI Key: DLZSFWQZJYELDJ-QIBSBUDHSA-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: 571.71 | Molecular Weight (Monoisotopic): 571.2480 | AlogP: 6.33 | #Rotatable Bonds: 8 |
| Polar Surface Area: 54.46 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 6.47 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -0.85 |
References
| 1. (2014) Oxazole and thiazole compounds as KSP inhibitors, |
Source
Source(1):