| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325728
Max Phase: Preclinical
Molecular Formula: C31H49NO6S
Molecular Weight: 563.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C31H49NO6S/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)38-39(32,35)36)21(33)17-19-20-18-28(4,25(34)37-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24H,9-16,18H2,1-8H3,(H2,32,35,36)/t20-,22-,23-,24+,27+,28-,29-,30+,31+/m0/s1
Standard InChI Key: DNTDBPHBTDWBQP-BDANYOJNSA-N
Associated Targets(non-human)
Carbonic anhydrase II 205 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 563.80 | Molecular Weight (Monoisotopic): 563.3281 | AlogP: 5.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.84 | CX Basic pKa: | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.44 | Np Likeness Score: 2.60 |
References
| 1. Schwarz S, Sommerwerk S, Lucas SD, Heller L, Csuk R.. (2014) Sulfamates of methyl triterpenoates are effective and competitive inhibitors of carbonic anhydrase II., 86 [PMID:25147151] [10.1016/j.ejmech.2014.08.051] |
Source
Source(1):