ID: ALA3262081
Chembl Id: CHEMBL3262081
PubChem CID: 90656657
Max Phase: Preclinical
Molecular Formula: C22H15N3O6S
Molecular Weight: 449.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(Nc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2c1cccc2[N+](=O)[O-]
Standard InChI: InChI=1S/C22H15N3O6S/c26-21-16-12-7-13-17(25(28)29)18(16)22(27)20(19(21)23-14-8-3-1-4-9-14)24-32(30,31)15-10-5-2-6-11-15/h1-13,23-24H
Standard InChI Key: JDIMGRPZJITPCE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 449.44 | Molecular Weight (Monoisotopic): 449.0682 | AlogP: 3.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.83 | CX Basic pKa: ┄ | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -0.90 |
| 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] |
Source(1):
