| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4549820
Max Phase: Preclinical
Molecular Formula: C27H39N9O7S
Molecular Weight: 532.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@H](CNS(=O)(=O)NC(=O)CCc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C21H24N8O7S.C6H15N/c22-21-26-18-15(19(33)27-21)24-9-29(18)20-17(32)16(31)13(36-20)8-25-37(34,35)28-14(30)6-5-10-7-23-12-4-2-1-3-11(10)12;1-4-7(5-2)6-3/h1-4,7,9,13,16-17,20,23,25,31-32H,5-6,8H2,(H,28,30)(H3,22,26,27,33);4-6H2,1-3H3/t13-,16-,17-,20-;/m1./s1
Standard InChI Key: HNSWLLFQNGOHBP-RTQXMSIWSA-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: 532.54 | Molecular Weight (Monoisotopic): 532.1489 | AlogP: -1.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 230.34 | Molecular Species: ACID | HBA: 11 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.14 | CX Basic pKa: 0.44 | CX LogP: -1.59 | CX LogD: -2.53 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: 0.15 |
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):