| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198932
Max Phase: Preclinical
Molecular Formula: C22H29N3O5S
Molecular Weight: 447.56
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C22H29N3O5S/c1-16(2)14-20(25-22(27)30-15-18-6-4-3-5-7-18)21(26)24-13-12-17-8-10-19(11-9-17)31(23,28)29/h3-11,16,20H,12-15H2,1-2H3,(H,24,26)(H,25,27)(H2,23,28,29)/t20-/m1/s1
Standard InChI Key: UDSLZFAOQYIGJL-HXUWFJFHSA-N
Associated Targets(Human)
Carbonic anhydrase VA 1168 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 447.56 | Molecular Weight (Monoisotopic): 447.1828 | AlogP: 2.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 127.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.22 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -0.80 |
References
| 1. Kumar S, Rulhania S, Jaswal S, Monga V.. (2021) Recent advances in the medicinal chemistry of carbonic anhydrase inhibitors., 209 [PMID:33121862] [10.1016/j.ejmech.2020.112923] |
Source
Source(1):