| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643972
Max Phase: Preclinical
Molecular Formula: C16H19Br2N5O4
Molecular Weight: 505.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCc1cnc(N)[nH]1)=NO2
Standard InChI: InChI=1S/C16H19Br2N5O4/c1-26-12-9(17)5-16(13(24)11(12)18)6-10(23-27-16)14(25)20-4-2-3-8-7-21-15(19)22-8/h5,7,13,24H,2-4,6H2,1H3,(H,20,25)(H3,19,21,22)/t13-,16+/m1/s1
Standard InChI Key: ZSZRBAQVYFYMTR-CJNGLKHVSA-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: 505.17 | Molecular Weight (Monoisotopic): 502.9804 | AlogP: 1.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.85 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.35 | CX Basic pKa: 9.11 | CX LogP: 0.25 | CX LogD: -0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: 1.81 |
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):