| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202078
Max Phase: Preclinical
Molecular Formula: C25H32N2O6S
Molecular Weight: 488.61
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](CC(=O)[C@@H](C)CC(=O)OCc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C25H32N2O6S/c1-17(2)22(25(30)27-15-19-9-11-21(12-10-19)34(26,31)32)14-23(28)18(3)13-24(29)33-16-20-7-5-4-6-8-20/h4-12,17-18,22H,13-16H2,1-3H3,(H,27,30)(H2,26,31,32)/t18-,22+/m0/s1
Standard InChI Key: PWDKHACMPMBUCL-PGRDOPGGSA-N
Associated Targets(Human)
Carbonic anhydrase XII 6231 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: 488.61 | Molecular Weight (Monoisotopic): 488.1981 | AlogP: 2.95 | #Rotatable Bonds: 12 |
| Polar Surface Area: 132.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.22 | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -0.53 |
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):