| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4527068
Max Phase: Preclinical
Molecular Formula: C21H23N6O8P
Molecular Weight: 518.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)CCc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C21H23N6O8P/c22-19-16-20(25-9-24-19)27(10-26-16)21-18(30)17(29)14(34-21)8-33-36(31,32)35-15(28)6-5-11-7-23-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,17-18,21,23,29-30H,5-6,8H2,(H,31,32)(H2,22,24,25)/t14-,17-,18-,21-/m1/s1
Standard InChI Key: MQGWYMCEYWHMAE-HAXDFEGKSA-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: 518.42 | Molecular Weight (Monoisotopic): 518.1315 | AlogP: 0.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 207.93 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.82 | CX Basic pKa: 4.92 | CX LogP: -2.36 | CX LogD: -2.07 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: 0.77 |
References
| 1. (2018) SULFAMIDE AND SULFAMATE INHIBITORS OF hHint1, |
Source
Source(1):