ID: ALA4465809
Chembl Id: CHEMBL4465809
PubChem CID: 146156039
Max Phase: Preclinical
Molecular Formula: C15H13FN4O3S
Molecular Weight: 348.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1nc(N)c2c(OCc3ccc(S(=O)(=O)F)cc3)cccc2n1
Standard InChI: InChI=1S/C15H13FN4O3S/c16-24(21,22)10-6-4-9(5-7-10)8-23-12-3-1-2-11-13(12)14(17)20-15(18)19-11/h1-7H,8H2,(H4,17,18,19,20)
Standard InChI Key: WGAWEZLNDVDEJN-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: 348.36 | Molecular Weight (Monoisotopic): 348.0692 | AlogP: 2.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.61 | CX LogP: 2.27 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.46 |
| 1. Gehringer M, Laufer SA.. (2019) Emerging and Re-Emerging Warheads for Targeted Covalent Inhibitors: Applications in Medicinal Chemistry and Chemical Biology., 62 (12): [PMID:30565923] [10.1021/acs.jmedchem.8b01153] |
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