| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4549100
Max Phase: Preclinical
Molecular Formula: C17H19N7O5
Molecular Weight: 401.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c2ncn([C@@H]3O[C@H](COC(=O)Nc4ccccc4)[C@@H](O)[C@H]3O)c2n1
Standard InChI: InChI=1S/C17H19N7O5/c18-13-10-14(23-16(19)22-13)24(7-20-10)15-12(26)11(25)9(29-15)6-28-17(27)21-8-4-2-1-3-5-8/h1-5,7,9,11-12,15,25-26H,6H2,(H,21,27)(H4,18,19,22,23)/t9-,11-,12-,15-/m1/s1
Standard InChI Key: UMJMLZZZCNMSEH-SDBHATRESA-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: 401.38 | Molecular Weight (Monoisotopic): 401.1448 | AlogP: -0.14 | #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: 12.36 | CX Basic pKa: 6.80 | CX LogP: 0.11 | CX LogD: 0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: 0.20 |
References
| 1. (2018) SULFAMIDE AND SULFAMATE INHIBITORS OF hHint1, |
Source
Source(1):