| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4527477
Max Phase: Preclinical
Molecular Formula: C13H19N7O5
Molecular Weight: 353.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H19N7O5/c1-2-16-13(23)24-3-5-7(21)8(22)11(25-5)20-4-17-6-9(14)18-12(15)19-10(6)20/h4-5,7-8,11,21-22H,2-3H2,1H3,(H,16,23)(H4,14,15,18,19)/t5-,7-,8-,11-/m1/s1
Standard InChI Key: DXEWGJCOMRGJMM-IOSLPCCCSA-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: 353.34 | Molecular Weight (Monoisotopic): 353.1448 | AlogP: -1.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 183.66 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 6.80 | CX LogP: -1.55 | CX LogD: -1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: 0.51 |
References
| 1. (2018) SULFAMIDE AND SULFAMATE INHIBITORS OF hHint1, |
Source
Source(1):