| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171647
Max Phase: Preclinical
Molecular Formula: C25H23IN4O4S2
Molecular Weight: 634.52
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)cc1
Standard InChI: InChI=1S/C25H23IN4O4S2/c26-19-8-11-22-21(14-19)24(32)30(15-18-4-2-1-3-5-18)25(29-22)35-16-23(31)28-13-12-17-6-9-20(10-7-17)36(27,33)34/h1-11,14H,12-13,15-16H2,(H,28,31)(H2,27,33,34)
Standard InChI Key: TXNZNQPIMWJASR-UHFFFAOYSA-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: 634.52 | Molecular Weight (Monoisotopic): 634.0205 | AlogP: 3.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 124.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.22 | CX Basic pKa: 3.38 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.17 | Np Likeness Score: -2.05 |
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):