| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3335788
Max Phase: Preclinical
Molecular Formula: C22H24Cl2N2O7S
Molecular Weight: 531.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](O)[C@H](NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)[C@@H](O)[C@@H]2O)cc1
Standard InChI: InChI=1S/C22H24Cl2N2O7S/c1-12-2-6-14(7-3-12)34(31,32)25-11-17-20(28)21(29)19(22(30)33-17)26-18(27)9-5-13-4-8-15(23)16(24)10-13/h2-10,17,19-22,25,28-30H,11H2,1H3,(H,26,27)/b9-5+/t17-,19-,20-,21-,22-/m1/s1
Standard InChI Key: QYROCIZAUONYDT-VVNAIZANSA-N
Associated Targets(Human)
Hexokinase type II 81 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: 531.41 | Molecular Weight (Monoisotopic): 530.0681 | AlogP: 1.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 145.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.37 | CX Basic pKa: | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -0.14 |
References
| 1. Granchi C, Fancelli D, Minutolo F.. (2014) An update on therapeutic opportunities offered by cancer glycolytic metabolism., 24 (21): [PMID:25288186] [10.1016/j.bmcl.2014.09.041] |
Source
Source(1):