| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325725
Max Phase: Preclinical
Molecular Formula: C31H51NO5S
Molecular Weight: 549.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[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/C31H51NO5S/c1-26(2)15-17-31(25(33)36-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(37-38(32,34)35)27(3,4)22(28)11-14-30(23,29)7/h9,21-24H,10-19H2,1-8H3,(H2,32,34,35)/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1
Standard InChI Key: QBKHEWJRNZOPNN-JBYJGCOVSA-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: 6.55 | #Rotatable Bonds: 3 |
| 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: 6.22 | CX LogD: 6.22 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: 2.69 |
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):