ID: ALA3314458
Chembl Id: CHEMBL3314458
PubChem CID: 16353955
Max Phase: Preclinical
Molecular Formula: C16H9ClN2O2S
Molecular Weight: 328.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2ccc(-c3csc(-c4ccc(Cl)cc4)n3)cc2o1
Standard InChI: InChI=1S/C16H9ClN2O2S/c17-11-4-1-9(2-5-11)15-18-13(8-22-15)10-3-6-12-14(7-10)21-16(20)19-12/h1-8H,(H,19,20)
Standard InChI Key: QPBKOSGEXIQKPX-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: 328.78 | Molecular Weight (Monoisotopic): 328.0073 | AlogP: 4.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.40 | CX Basic pKa: 1.58 | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -1.55 |
| 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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