| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4537959
Max Phase: Preclinical
Molecular Formula: C21H23N7O8S
Molecular Weight: 533.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COS(=O)(=O)NC(=O)CCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C21H23N7O8S/c22-21-25-18-15(19(32)26-21)24-9-28(18)20-17(31)16(30)13(36-20)8-35-37(33,34)27-14(29)6-5-10-7-23-12-4-2-1-3-11(10)12/h1-4,7,9,13,16-17,20,23,30-31H,5-6,8H2,(H,27,29)(H3,22,25,26,32)/t13-,16-,17-,20-/m1/s1
Standard InChI Key: YAYYGLSQUPGOPX-AEVYOOLXSA-N
Associated Targets(Human)
Histidine triad nucleotide-binding protein 1 104 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 533.52 | Molecular Weight (Monoisotopic): 533.1329 | AlogP: -1.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 227.54 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.05 | CX Basic pKa: 0.44 | CX LogP: -0.86 | CX LogD: -1.80 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: 0.39 |
References
| 1. (2018) SULFAMIDE AND SULFAMATE INHIBITORS OF hHint1, |
Source
Source(1):