| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3680853
Max Phase: Preclinical
Molecular Formula: C28H34F3N3O2S
Molecular Weight: 533.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](O)C(=O)N(CC[C@H](N)CF)[C@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)C(C)(C)C
Standard InChI: InChI=1S/C28H34F3N3O2S/c1-17(35)27(36)34(13-12-20(32)16-29)25(28(2,3)4)24-23(14-18-8-6-5-7-9-18)37-26(33-24)21-15-19(30)10-11-22(21)31/h5-11,15,17,20,25,35H,12-14,16,32H2,1-4H3/t17-,20-,25+/m0/s1
Standard InChI Key: NRLJADWXSYTZGP-APJQNUAFSA-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: 533.66 | Molecular Weight (Monoisotopic): 533.2324 | AlogP: 5.66 | #Rotatable Bonds: 10 |
| Polar Surface Area: 79.45 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 8.72 | CX LogP: 5.53 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -0.79 |
References
| 1. (2014) Oxazole and thiazole compounds as KSP inhibitors, |
Source
Source(1):