| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4524513
Max Phase: Preclinical
Molecular Formula: C44H42N2O8
Molecular Weight: 726.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccc(OCCO)cc1
Standard InChI: InChI=1S/C44H42N2O8/c47-25-26-53-32-18-16-31(17-19-32)39-44(33-27-28(15-20-34(33)45-42(44)51)21-24-43(52)22-9-1-2-10-23-43)35(40(48)49)37-41(50)54-38(30-13-7-4-8-14-30)36(46(37)39)29-11-5-3-6-12-29/h3-8,11-20,27,35-39,47,52H,1-2,9-10,22-23,25-26H2,(H,45,51)(H,48,49)/t35-,36-,37-,38+,39+,44-/m0/s1
Standard InChI Key: LRUNGLGGHPAKPZ-UEWBMVEHSA-N
Associated Targets(Human)
GALK1 Tbio Galactokinase (959 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 726.83 | Molecular Weight (Monoisotopic): 726.2941 | AlogP: 5.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 145.63 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.46 | CX Basic pKa: 6.98 | CX LogP: 3.91 | CX LogD: 3.49 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.10 | Np Likeness Score: 0.32 |
References
| 1. (2013) Galactokinase inhibitors, |
Source
Source(1):