| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3092939
Max Phase: Preclinical
Molecular Formula: C14H18N4O7S
Molecular Weight: 386.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cccc(-c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c1
Standard InChI: InChI=1S/C14H18N4O7S/c15-26(23,24)8-3-1-2-7(4-8)9-5-18(17-16-9)14-13(22)12(21)11(20)10(6-19)25-14/h1-5,10-14,19-22H,6H2,(H2,15,23,24)/t10-,11-,12+,13-,14-/m1/s1
Standard InChI Key: FONJWGKYSXVPEY-RKQHYHRCSA-N
Associated Targets(Human)
Carbonic anhydrase XIV 1305 Activities
Carbonic anhydrase XII 6231 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Carbonic anhydrase IX 8255 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Carbonic anhydrase II 17698 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Carbonic anhydrase I 13240 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: Small molecule | 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: 386.39 | Molecular Weight (Monoisotopic): 386.0896 | AlogP: -2.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 181.02 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.02 | CX Basic pKa: | CX LogP: -1.75 | CX LogD: -1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -0.40 |
References
| 1. Carroux CJ, Rankin GM, Moeker J, Bornaghi LF, Katneni K, Morizzi J, Charman SA, Vullo D, Supuran CT, Poulsen SA.. (2013) A prodrug approach toward cancer-related carbonic anhydrase inhibition., 56 (23): [PMID:24200125] [10.1021/jm401163e] |
Source
Source(1):