ID: ALA3314471
Chembl Id: CHEMBL3314471
PubChem CID: 73387018
Max Phase: Preclinical
Molecular Formula: C18H13FN2OS
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(F)ccc1-c1nc(-c2ccc3c(c2)CC(=O)N3)cs1
Standard InChI: InChI=1S/C18H13FN2OS/c1-10-6-13(19)3-4-14(10)18-21-16(9-23-18)11-2-5-15-12(7-11)8-17(22)20-15/h2-7,9H,8H2,1H3,(H,20,22)
Standard InChI Key: XLKNJRRDZWRHRW-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: 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: 324.38 | Molecular Weight (Monoisotopic): 324.0733 | AlogP: 4.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.02 | CX Basic pKa: 1.62 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.70 |
| 1. Cheeseman MD, Faisal A, Rayter S, Barbeau OR, Kalusa A, Westlake M, Burke R, Swan M, van Montfort R, Linardopoulos S, Jones K.. (2014) Targeting the PPM1D phenotype; 2,4-bisarylthiazoles cause highly selective apoptosis in PPM1D amplified cell-lines., 24 (15): [PMID:24953599] [10.1016/j.bmcl.2014.05.067] |
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