| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180231
Max Phase: Preclinical
Molecular Formula: C18H12F3N3O3S
Molecular Weight: 407.37
Associated Items:
Representations
Canonical SMILES: O=S1(=O)CC=Cc2cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)ccc2O1
Standard InChI: InChI=1S/C18H12F3N3O3S/c19-18(20,21)14-5-3-12(4-6-14)16-11-24(23-22-16)15-7-8-17-13(10-15)2-1-9-28(25,26)27-17/h1-8,10-11H,9H2
Standard InChI Key: NEAWFAXANHOVPV-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: 407.37 | Molecular Weight (Monoisotopic): 407.0551 | AlogP: 3.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.20 |
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):