ID: ALA3314470
Chembl Id: CHEMBL3314470
PubChem CID: 73387109
Max Phase: Preclinical
Molecular Formula: C17H11FN2O3S
Molecular Weight: 342.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2ccc(-c3csc(-c4ccc(F)cc4CO)n3)cc2o1
Standard InChI: InChI=1S/C17H11FN2O3S/c18-11-2-3-12(10(5-11)7-21)16-19-14(8-24-16)9-1-4-13-15(6-9)23-17(22)20-13/h1-6,8,21H,7H2,(H,20,22)
Standard InChI Key: VNWSZYLVBOEIFI-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: 342.35 | Molecular Weight (Monoisotopic): 342.0474 | AlogP: 3.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.40 | CX Basic pKa: 1.54 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -1.15 |
| 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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