| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644758
Max Phase: Preclinical
Molecular Formula: C11H11Br2NO5
Molecular Weight: 397.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)[C@@H]2O)C1
Standard InChI: InChI=1S/C11H11Br2NO5/c1-17-8-5(12)3-11(9(15)7(8)13)4-6(14-19-11)10(16)18-2/h3,9,15H,4H2,1-2H3/t9-,11+/m0/s1
Standard InChI Key: BWARHGMOCWYQHN-GXSJLCMTSA-N
Associated Targets(non-human)
Alpha-chymotrypsin 819 Activities
Molecule Features
| Natural Product: Yes | 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: 397.02 | Molecular Weight (Monoisotopic): 394.9004 | AlogP: 1.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: 2.48 |
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):