ID: ALA555879
Chembl Id: CHEMBL555879
PubChem CID: 677913
Max Phase: Preclinical
Molecular Formula: C15H11N3O2S
Molecular Weight: 297.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(-c2csc(Nc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C15H11N3O2S/c19-18(20)13-8-6-11(7-9-13)14-10-21-15(17-14)16-12-4-2-1-3-5-12/h1-10H,(H,16,17)
Standard InChI Key: XOHRNJAWXPLJHA-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 |
|---|
| 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: 297.34 | Molecular Weight (Monoisotopic): 297.0572 | AlogP: 4.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.32 | CX Basic pKa: 2.24 | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -2.10 |
| 1. Heng S, Gryncel KR, Kantrowitz ER.. (2009) A library of novel allosteric inhibitors against fructose 1,6-bisphosphatase., 17 (11): [PMID:19419876] [10.1016/j.bmc.2009.04.030] |
| 2. PubChem BioAssay data set, |
Source(2):
