| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA564468
Max Phase: Preclinical
Molecular Formula: C23H18F3N3O2S
Molecular Weight: 457.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
Standard InChI: InChI=1S/C23H18F3N3O2S/c1-32-17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
Standard InChI Key: ZXLCWBVSUWKBBU-UHFFFAOYSA-N
Associated Targets(Human)
Kinesin-like protein 1 1720 Activities
Kinesin-like protein KIF3B 36 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Kinesin heavy chain isoform 5A 48 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 457.48 | Molecular Weight (Monoisotopic): 457.1072 | AlogP: 6.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.15 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.15 | CX Basic pKa: 7.00 | CX LogP: 4.84 | CX LogD: 4.31 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.63 |
References
| 1. Lahue BR, Ma Y, Shipps GW, Seghezzi W, Herbst R.. (2009) Substituted benzimidazoles: A novel chemotype for small molecule hKSP inhibitors., 19 (13): [PMID:19481450] [10.1016/j.bmcl.2009.05.040] |
Source
Source(1):