| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3645243
Max Phase: Preclinical
Molecular Formula: C32H40F4N6O2
Molecular Weight: 616.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(C(=O)N(C[C@@H]2CNC[C@@H]2F)[C@@H](c2nc(-c3cc(F)ccc3F)nn2Cc2cccc(F)c2)C(C)(C)C)C[C@H](C)O1
Standard InChI: InChI=1S/C32H40F4N6O2/c1-19-15-40(16-20(2)44-19)31(43)41(18-22-13-37-14-27(22)36)28(32(3,4)5)30-38-29(25-12-24(34)9-10-26(25)35)39-42(30)17-21-7-6-8-23(33)11-21/h6-12,19-20,22,27-28,37H,13-18H2,1-5H3/t19-,20+,22-,27-,28-/m0/s1
Standard InChI Key: NIGJERGZJNCPOP-MQUFBMRISA-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: 616.70 | Molecular Weight (Monoisotopic): 616.3149 | AlogP: 5.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.52 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 5.85 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.35 | Np Likeness Score: -1.22 |
References
| 1. (2013) Triazole compounds as KSP inhibitors, |
Source
Source(1):