| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4563350
Max Phase: Preclinical
Molecular Formula: C15H22N6O6
Molecular Weight: 382.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C15H22N6O6/c1-3-20(4-2)15(25)26-5-7-9(22)10(23)13(27-7)21-6-17-8-11(21)18-14(16)19-12(8)24/h6-7,9-10,13,22-23H,3-5H2,1-2H3,(H3,16,18,19,24)/t7-,9-,10-,13-/m1/s1
Standard InChI Key: XHZSEIBOVKRNAV-QYVSTXNMSA-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: 382.38 | Molecular Weight (Monoisotopic): 382.1601 | AlogP: -1.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 168.82 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 0.52 | CX LogP: -1.44 | CX LogD: -1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: 0.53 |
References
| 1. (2018) SULFAMIDE AND SULFAMATE INHIBITORS OF hHint1, |
Source
Source(1):