| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4061589
Max Phase: Preclinical
Molecular Formula: C25H12N6O9
Molecular Weight: 540.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[nH]c1=O)C2=O)c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[nH]c1=O)C2=O
Standard InChI: InChI=1S/C25H12N6O9/c32-17(9-1-3-11-13(5-9)22(37)30(20(11)35)15-7-26-24(39)28-18(15)33)10-2-4-12-14(6-10)23(38)31(21(12)36)16-8-27-25(40)29-19(16)34/h1-8H,(H2,26,28,33,39)(H2,27,29,34,40)
Standard InChI Key: MIKKMDSIGLQDDO-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: 540.40 | Molecular Weight (Monoisotopic): 540.0666 | AlogP: -0.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 223.27 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.71 | CX Basic pKa: | CX LogP: -0.91 | CX LogD: -1.10 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.19 | Np Likeness Score: -0.39 |
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):