| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4471567
Max Phase: Preclinical
Molecular Formula: C29H38N8O7S
Molecular Weight: 541.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC.O=C(CCc1c[nH]c2ccccc12)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C23H23N7O7S.C6H15N/c31-17(6-5-13-9-25-15-4-2-1-3-14(13)15)28-38(34,35)36-10-16-19(32)20(33)23(37-16)30-12-26-18-21-24-7-8-29(21)11-27-22(18)30;1-4-7(5-2)6-3/h1-4,7-9,11-12,16,19-20,23,25,32-33H,5-6,10H2,(H,28,31);4-6H2,1-3H3/t16-,19-,20-,23-;/m1./s1
Standard InChI Key: USLAKRSBIGMCFE-WBLDMZOZSA-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: 541.55 | Molecular Weight (Monoisotopic): 541.1380 | AlogP: 0.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 185.96 | Molecular Species: ACID | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.04 | CX Basic pKa: 4.67 | CX LogP: -1.79 | CX LogD: -1.44 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.21 | Np Likeness Score: 0.14 |
References
| 1. Shah R, Strom A, Zhou A, Maize KM, Finzel BC, Wagner CR.. (2016) Design, Synthesis, and Characterization of Sulfamide and Sulfamate Nucleotidomimetic Inhibitors of hHint1., 7 (8): [PMID:27563403] [10.1021/acsmedchemlett.6b00169] |
Source
Source(1):