| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4532499
Max Phase: Preclinical
Molecular Formula: C14H20N6O8S
Molecular Weight: 432.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C14H20N6O8S/c1-2-3-7(21)19-29(25,26)27-4-6-9(22)10(23)13(28-6)20-5-16-8-11(20)17-14(15)18-12(8)24/h5-6,9-10,13,22-23H,2-4H2,1H3,(H,19,21)(H3,15,17,18,24)/t6-,9-,10-,13-/m1/s1
Standard InChI Key: OJPUJVKBNWJKKU-ZRFIDHNTSA-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: 432.42 | Molecular Weight (Monoisotopic): 432.1063 | AlogP: -2.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 211.75 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.05 | CX Basic pKa: 0.44 | CX LogP: -2.09 | CX LogD: -3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: 0.57 |
References
| 1. (2018) SULFAMIDE AND SULFAMATE INHIBITORS OF hHint1, |
Source
Source(1):