| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203578
Max Phase: Preclinical
Molecular Formula: C31H37N3O6S
Molecular Weight: 579.72
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C31H37N3O6S/c1-22(2)27(30(36)33-18-17-23-13-15-26(16-14-23)41(32,38)39)20-29(35)28(19-24-9-5-3-6-10-24)34-31(37)40-21-25-11-7-4-8-12-25/h3-16,22,27-28H,17-21H2,1-2H3,(H,33,36)(H,34,37)(H2,32,38,39)/t27-,28-/m1/s1
Standard InChI Key: XOGCOHICXHZUBW-VSGBNLITSA-N
Associated Targets(Human)
Carbonic anhydrase IV 2163 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: 579.72 | Molecular Weight (Monoisotopic): 579.2403 | AlogP: 3.76 | #Rotatable Bonds: 14 |
| Polar Surface Area: 144.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.22 | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.27 | Np Likeness Score: -0.47 |
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):