ID: ALA4741764
Chembl Id: CHEMBL4741764
PubChem CID: 21387833
Max Phase: Preclinical
Molecular Formula: C16H12F3NO3
Molecular Weight: 323.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1
Standard InChI: InChI=1S/C16H12F3NO3/c17-16(18,19)12-6-4-11(5-7-12)15(23)20-13-3-1-2-10(8-13)9-14(21)22/h1-8H,9H2,(H,20,23)(H,21,22)
Standard InChI Key: WXKIWROOGDHMOM-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 |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 323.27 | Molecular Weight (Monoisotopic): 323.0769 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.71 | CX Basic pKa: ┄ | CX LogP: 3.58 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -1.28 |
| 1. Iwaki Y,Yashiro K,Kokubo M,Mori T,Wieting JM,McGowan KM,Bridges TM,Engers DW,Denton JS,Kurata H,Lindsley CW. (2019) Towards a TREK-1/2 (TWIK-Related K+ Channel 1 and 2) dual activator tool compound: Multi-dimensional optimization of BL-1249., 29 (13.0): [PMID:31072652] [10.1016/j.bmcl.2019.04.048] |
Source(1):
