| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4083409
Max Phase: Preclinical
Molecular Formula: C21H16N2O7
Molecular Weight: 408.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2c(c1)C(=O)N(CCO)C2=O)c1ccc2c(c1)C(=O)N(CCO)C2=O
Standard InChI: InChI=1S/C21H16N2O7/c24-7-5-22-18(27)13-3-1-11(9-15(13)20(22)29)17(26)12-2-4-14-16(10-12)21(30)23(6-8-25)19(14)28/h1-4,9-10,24-25H,5-8H2
Standard InChI Key: JHHVEDGXIHGGTC-UHFFFAOYSA-N
Associated Targets(non-human)
P19 309 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 408.37 | Molecular Weight (Monoisotopic): 408.0958 | AlogP: 0.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.06 | CX LogD: -0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.41 |
References
| 1. Kochel K, Tomczyk MD, Simões RF, Frączek T, Soboń A, Oliveira PJ, Walczak KZ, Koceva-Chyła A.. (2017) Evaluation of biological properties of 3,3',4,4'-benzophenonetetracarboxylic dianhydride derivatives and their ability to inhibit hexokinase activity., 27 (3): [PMID:28063798] [10.1016/j.bmcl.2016.12.055] |
Source
Source(1):