| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4572000
Max Phase: Preclinical
Molecular Formula: C18H20N6O6
Molecular Weight: 416.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C18H20N6O6/c19-17-22-14-11(15(27)23-17)21-8-24(14)16-13(26)12(25)10(30-16)7-29-18(28)20-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,25-26H,6-7H2,(H,20,28)(H3,19,22,23,27)/t10-,12-,13-,16-/m1/s1
Standard InChI Key: LCCRNJDOCQAPJZ-XNIJJKJLSA-N
Associated Targets(Human)
Histidine triad nucleotide-binding protein 1 104 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: 416.39 | Molecular Weight (Monoisotopic): 416.1444 | AlogP: -0.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 177.61 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 0.52 | CX LogP: -0.65 | CX LogD: -0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: 0.41 |
References
| 1. (2018) SULFAMIDE AND SULFAMATE INHIBITORS OF hHint1, |
Source
Source(1):