| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4524307
Max Phase: Preclinical
Molecular Formula: C16H20N8O6
Molecular Weight: 420.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCCc3c[nH]cn3)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C16H20N8O6/c17-15-22-12-9(13(27)23-15)21-6-24(12)14-11(26)10(25)8(30-14)4-29-16(28)19-2-1-7-3-18-5-20-7/h3,5-6,8,10-11,14,25-26H,1-2,4H2,(H,18,20)(H,19,28)(H3,17,22,23,27)/t8-,10-,11-,14-/m1/s1
Standard InChI Key: HDQSJVAMGZTUMT-IDTAVKCVSA-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: 420.39 | Molecular Weight (Monoisotopic): 420.1506 | AlogP: -1.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 206.29 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 6.55 | CX LogP: -2.45 | CX LogD: -2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: 0.51 |
References
| 1. (2018) SULFAMIDE AND SULFAMATE INHIBITORS OF hHint1, |
Source
Source(1):