| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4078997
Max Phase: Preclinical
Molecular Formula: C29H16N2O7
Molecular Weight: 504.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2c(c1)C(=O)N(c1cccc(O)c1)C2=O)c1ccc2c(c1)C(=O)N(c1cccc(O)c1)C2=O
Standard InChI: InChI=1S/C29H16N2O7/c32-19-5-1-3-17(13-19)30-26(35)21-9-7-15(11-23(21)28(30)37)25(34)16-8-10-22-24(12-16)29(38)31(27(22)36)18-4-2-6-20(33)14-18/h1-14,32-33H
Standard InChI Key: XBQNMAKBEXRDHJ-UHFFFAOYSA-N
Associated Targets(Human)
Hexokinase type II 81 Activities
Associated Targets(non-human)
P19 309 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Hexokinase-2 4 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 504.45 | Molecular Weight (Monoisotopic): 504.0958 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 132.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.35 | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 3.98 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.32 | 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):