ID: ALA5090942
Chembl Id: CHEMBL5090942
PubChem CID: 156565670
Max Phase: Preclinical
Molecular Formula: C16H12F3N3OS
Molecular Weight: 351.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NCc1cc(-c2cccs2)[nH]n1)c1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C16H12F3N3OS/c17-16(18,19)12-5-2-1-4-11(12)15(23)20-9-10-8-13(22-21-10)14-6-3-7-24-14/h1-8H,9H2,(H,20,23)(H,21,22)
Standard InChI Key: QWKQGHGMJGEMRA-UHFFFAOYSA-N
| 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: 351.35 | Molecular Weight (Monoisotopic): 351.0653 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.59 | CX Basic pKa: 1.70 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.74 | Np Likeness Score: -2.28 |
| 1. (2021) Ube2k modulators and methods for their use, |
Source(1):
