ID: ALA3314477
Chembl Id: CHEMBL3314477
PubChem CID: 73387209
Max Phase: Preclinical
Molecular Formula: C20H18FN3O2S
Molecular Weight: 383.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1
Standard InChI: InChI=1S/C20H18FN3O2S/c1-24(2)8-7-12-9-14(21)4-5-15(12)19-22-17(11-27-19)13-3-6-16-18(10-13)26-20(25)23-16/h3-6,9-11H,7-8H2,1-2H3,(H,23,25)
Standard InChI Key: ZBAHSAJGAXMATF-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: 383.45 | Molecular Weight (Monoisotopic): 383.1104 | AlogP: 4.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.13 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.59 | CX Basic pKa: 8.95 | CX LogP: 3.91 | CX LogD: 2.68 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -1.23 |
| 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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