ID: ALA3262070
Chembl Id: CHEMBL3262070
PubChem CID: 90676234
Max Phase: Preclinical
Molecular Formula: C24H19FN2O4S
Molecular Weight: 450.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccc(F)cc3)C(=O)c3ccccc3C2=O)c1
Standard InChI: InChI=1S/C24H19FN2O4S/c1-14-11-15(2)13-17(12-14)26-21-22(24(29)20-6-4-3-5-19(20)23(21)28)27-32(30,31)18-9-7-16(25)8-10-18/h3-13,26-27H,1-2H3
Standard InChI Key: VONLSUZTWNMMGZ-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: 450.49 | Molecular Weight (Monoisotopic): 450.1050 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.41 | CX Basic pKa: ┄ | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -0.99 |
| 1. Egleton JE, Thinnes CC, Seden PT, Laurieri N, Lee SP, Hadavizadeh KS, Measures AR, Jones AM, Thompson S, Varney A, Wynne GM, Ryan A, Sim E, Russell AJ.. (2014) Structure-activity relationships and colorimetric properties of specific probes for the putative cancer biomarker human arylamine N-acetyltransferase 1., 22 (11): [PMID:24758871] [10.1016/j.bmc.2014.03.015] |
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