| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4636858
Max Phase: Preclinical
Molecular Formula: C13H14Br2N2O6
Molecular Weight: 454.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)CNC(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)[C@@H]2O)C1
Standard InChI: InChI=1S/C13H14Br2N2O6/c1-21-8(18)5-16-12(20)7-4-13(23-17-7)3-6(14)10(22-2)9(15)11(13)19/h3,11,19H,4-5H2,1-2H3,(H,16,20)/t11-,13+/m0/s1
Standard InChI Key: GTRMPVFKODPXCD-WCQYABFASA-N
Associated Targets(non-human)
Alpha-chymotrypsin 819 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 454.07 | Molecular Weight (Monoisotopic): 451.9219 | AlogP: 0.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.25 | CX Basic pKa: | CX LogP: -0.09 | CX LogD: -0.09 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: 1.91 |
References
| 1. Salib MN, Jamison MT, Molinski TF.. (2020) Bromo-spiroisoxazoline Alkaloids, Including an Isoserine Peptide, from the Caribbean Marine Sponge Aplysina lacunosa., 83 (5): [PMID:32357010] [10.1021/acs.jnatprod.9b01286] |
Source
Source(1):