| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325727
Max Phase: Preclinical
Molecular Formula: C31H51NO5S
Molecular Weight: 549.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C31H51NO5S/c1-19(2)20-11-16-31(26(33)36-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(37-38(32,34)35)27(3,4)22(28)12-15-30(23,29)7/h20-25H,1,9-18H2,2-8H3,(H2,32,34,35)/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1
Standard InChI Key: QJTLCLPGVHMWAK-JVRMVBBZSA-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: 549.82 | Molecular Weight (Monoisotopic): 549.3488 | AlogP: 6.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.84 | CX Basic pKa: | CX LogP: 6.27 | CX LogD: 6.27 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: 2.53 |
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):