ID: ALA4568453
Chembl Id: CHEMBL4568453
PubChem CID: 155560227
Max Phase: Preclinical
Molecular Formula: C11H12BrNO2S
Molecular Weight: 302.19
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C#CCN(Cc1ccc(Br)cc1)S(C)(=O)=O
Standard InChI: InChI=1S/C11H12BrNO2S/c1-3-8-13(16(2,14)15)9-10-4-6-11(12)7-5-10/h1,4-7H,8-9H2,2H3
Standard InChI Key: QAAZGFMDVMTHNY-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: 302.19 | Molecular Weight (Monoisotopic): 300.9772 | AlogP: 1.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -1.75 |
| 1. Milne K, Sun J, Zaal EA, Mowat J, Celie PHN, Fish A, Berkers CR, Forlani G, Loayza-Puch F, Jamieson C, Agami R.. (2019) A fragment-like approach to PYCR1 inhibition., 29 (18): [PMID:31362921] [10.1016/j.bmcl.2019.07.047] |
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