ID: ALA3596222
Chembl Id: CHEMBL3596222
Cas Number: 371215-02-0
PubChem CID: 555874
Max Phase: Preclinical
Molecular Formula: C14H8ClNO4
Molecular Weight: 289.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Oc1ccccc1)n1c(=O)oc2ccc(Cl)cc21
Standard InChI: InChI=1S/C14H8ClNO4/c15-9-6-7-12-11(8-9)16(14(18)20-12)13(17)19-10-4-2-1-3-5-10/h1-8H
Standard InChI Key: FYDGHUOMMFLMLH-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: 289.67 | Molecular Weight (Monoisotopic): 289.0142 | AlogP: 3.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.44 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -1.03 |
| 1. Wang S, Shen DL, Lafont D, Vercoutter-Edouart A, Mortuaire M, Shi Y, Maniti O, Girard-Egrot A, Lefebvre T, Pinto BM, Vocadlo D, Vidal S. (2014) Design of glycosyltransferase inhibitors targeting human O-GlcNAc transferase (OGT), 5 (8): [10.1039/C4MD00063C] |
| 2. Tedaldi L, Wagner GK. (2014) Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases, 5 (8): [10.1039/C4MD00086B] |
Source(1):
