| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4543014
Max Phase: Preclinical
Molecular Formula: C22H23N5O8S2
Molecular Weight: 549.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c([C@@H]3O[C@H](COS(=O)(=O)NC(=O)CCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)scc2c(=O)[nH]1
Standard InChI: InChI=1S/C22H23N5O8S2/c23-22-25-16-12(21(31)26-22)9-36-20(16)19-18(30)17(29)14(35-19)8-34-37(32,33)27-15(28)6-5-10-7-24-13-4-2-1-3-11(10)13/h1-4,7,9,14,17-19,24,29-30H,5-6,8H2,(H,27,28)(H3,23,25,26,31)/t14-,17-,18-,19-/m1/s1
Standard InChI Key: CAWDPNAGXZEEGQ-UTRMSSBJSA-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: 549.59 | Molecular Weight (Monoisotopic): 549.0988 | AlogP: 0.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 209.72 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.04 | CX Basic pKa: 4.46 | CX LogP: 0.46 | CX LogD: -0.80 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.18 | Np Likeness Score: 0.13 |
References
| 1. (2018) SULFAMIDE AND SULFAMATE INHIBITORS OF hHint1, |
Source
Source(1):