ID: ALA470797
Chembl Id: CHEMBL470797
PubChem CID: 23626448
Max Phase: Preclinical
Molecular Formula: C13H9F4N
Molecular Weight: 255.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
Standard InChI: InChI=1S/C13H9F4N/c14-12-7-9(3-6-11(12)13(15,16)17)8-1-4-10(18)5-2-8/h1-7H,18H2
Standard InChI Key: UBSWRMISRNGXSU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 255.21 | Molecular Weight (Monoisotopic): 255.0671 | AlogP: 4.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.02 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.53 | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.60 | Np Likeness Score: -0.78 |
| 1. Matsuno K, Sawada J, Sugimoto M, Ogo N, Asai A.. (2009) Bis(hetero)aryl derivatives as unique kinesin spindle protein inhibitors., 19 (4): [PMID:19167222] [10.1016/j.bmcl.2009.01.018] |
Source(1):
