| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641805
Max Phase: Preclinical
Molecular Formula: C8H7Br2NO3
Molecular Weight: 324.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC1=C(Br)[C@@H](O)[C@@](O)(C#N)C=C1Br
Standard InChI: InChI=1S/C8H7Br2NO3/c1-14-6-4(9)2-8(13,3-11)7(12)5(6)10/h2,7,12-13H,1H3/t7-,8+/m1/s1
Standard InChI Key: QOXOWFRYEADEPC-SFYZADRCSA-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: 324.96 | Molecular Weight (Monoisotopic): 322.8793 | AlogP: 1.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 73.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.71 | CX Basic pKa: | CX LogP: -0.20 | CX LogD: -0.20 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: 2.09 |
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):