| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646937
Max Phase: Preclinical
Molecular Formula: C15H16Br2N4O4
Molecular Weight: 476.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1c(Br)cc(C/C(=N\O)C(=O)NCCc2c[nH]cn2)c(O)c1Br
Standard InChI: InChI=1S/C15H16Br2N4O4/c1-25-14-10(16)4-8(13(22)12(14)17)5-11(21-24)15(23)19-3-2-9-6-18-7-20-9/h4,6-7,22,24H,2-3,5H2,1H3,(H,18,20)(H,19,23)/b21-11+
Standard InChI Key: CYOSZNPFDIXSCJ-SRZZPIQSSA-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: 476.13 | Molecular Weight (Monoisotopic): 473.9538 | AlogP: 2.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.44 | CX Basic pKa: 6.49 | CX LogP: 2.06 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.28 | Np Likeness Score: 0.56 |
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):