| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aquastatin A
ID: ALA5278258
Chembl Id: CHEMBL5278258
Max Phase: Preclinical
Molecular Formula: C37H54O12
Molecular Weight: 690.83
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCCCCCCCCCCCc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
Standard InChI: InChI=1S/C37H54O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-26(48-37-34(43)33(42)32(41)29(22-38)49-37)21-28(40)31(24)36(46)47-25-18-23(2)30(35(44)45)27(39)20-25/h18-21,29,32-34,37-43H,3-17,22H2,1-2H3,(H,44,45)
Standard InChI Key: LIZWXJMOSPPGAG-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
fabI Enoyl-[acyl-carrier-protein] reductase (FabI) (397 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 |
|---|
Calculated Properties
| Molecular Weight: 690.83 | Molecular Weight (Monoisotopic): 690.3615 | AlogP: 5.53 | #Rotatable Bonds: 21 |
| Polar Surface Area: 203.44 | Molecular Species: ACID | HBA: 11 | HBD: 7 |
| #RO5 Violations: 4 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 9.11 | CX LogD: 5.62 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.05 | Np Likeness Score: 1.15 |
References
| 1. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S.. (2020) FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors., 208 [PMID:32883635] [10.1016/j.ejmech.2020.112757] |
Source
Source(1):