| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA564524
Max Phase: Preclinical
Molecular Formula: C15H16Br2N4O4
Molecular Weight: 476.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1c[nH]cn1)=NO2
Standard InChI: InChI=1S/C15H16Br2N4O4/c1-24-12-9(16)4-15(13(22)11(12)17)5-10(21-25-15)14(23)19-3-2-8-6-18-7-20-8/h4,6-7,13,22H,2-3,5H2,1H3,(H,18,20)(H,19,23)/t13-,15+/m0/s1
Standard InChI Key: MDUQIEXQKMPARD-DZGCQCFKSA-N
Associated Targets(non-human)
Alpha-chymotrypsin 819 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 1.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.30 | CX Basic pKa: 6.55 | CX LogP: 0.21 | CX LogD: 0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: 1.71 |
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):