| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3645249
Max Phase: Preclinical
Molecular Formula: C32H39F4N5O3
Molecular Weight: 617.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C[C@@H](CN(C(=O)[C@@H]2CCCO2)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2cccc(F)c2)C(C)(C)OC)[C@@H](F)C1
Standard InChI: InChI=1S/C32H39F4N5O3/c1-5-39-17-21(26(36)19-39)18-40(31(42)27-10-7-13-44-27)28(32(2,3)43-4)30-37-29(24-15-23(34)11-12-25(24)35)38-41(30)16-20-8-6-9-22(33)14-20/h6,8-9,11-12,14-15,21,26-28H,5,7,10,13,16-19H2,1-4H3/t21-,26-,27-,28-/m0/s1
Standard InChI Key: BXBCAGBSQBGQLP-FYYOVZQQSA-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: 617.69 | Molecular Weight (Monoisotopic): 617.2989 | AlogP: 5.17 | #Rotatable Bonds: 11 |
| Polar Surface Area: 72.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.43 | CX LogP: 4.99 | CX LogD: 4.67 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.28 | Np Likeness Score: -1.04 |
References
| 1. (2013) Triazole compounds as KSP inhibitors, |
Source
Source(1):