| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3645250
Max Phase: Preclinical
Molecular Formula: C30H35F4N5O3
Molecular Weight: 589.63
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]1CCCO1
Standard InChI: InChI=1S/C30H35F4N5O3/c1-30(2,41-3)26(38(17-19-14-35-15-24(19)34)29(40)25-8-5-11-42-25)28-36-27(22-13-21(32)9-10-23(22)33)37-39(28)16-18-6-4-7-20(31)12-18/h4,6-7,9-10,12-13,19,24-26,35H,5,8,11,14-17H2,1-3H3/t19-,24-,25-,26-/m0/s1
Standard InChI Key: HSPPNWKZHJPJBS-UBLBMGLWSA-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: 589.63 | Molecular Weight (Monoisotopic): 589.2676 | AlogP: 4.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 81.51 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 4.23 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.35 | Np Likeness Score: -0.97 |
References
| 1. (2013) Triazole compounds as KSP inhibitors, |
Source
Source(1):