| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325869
Max Phase: Preclinical
Molecular Formula: C31H49NO6S
Molecular Weight: 563.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C31H49NO6S/c1-18-9-14-31(26(34)37-8)16-15-29(6)20(24(31)19(18)2)17-21(33)25-28(5)12-11-23(38-39(32,35)36)27(3,4)22(28)10-13-30(25,29)7/h17-19,22-25H,9-16H2,1-8H3,(H2,32,35,36)/t18-,19+,22+,23+,24+,25-,28+,29-,30-,31+/m1/s1
Standard InChI Key: ZDBLEURWEIVBGB-QLTLHDMSSA-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: 5.58 | #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: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.45 | Np Likeness Score: 2.59 |
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):