| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641242
Max Phase: Preclinical
Molecular Formula: C14H16Br2N2O7
Molecular Weight: 484.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)C(O)CNC(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)[C@@H]2O)C1
Standard InChI: InChI=1S/C14H16Br2N2O7/c1-23-10-6(15)3-14(11(20)9(10)16)4-7(18-25-14)12(21)17-5-8(19)13(22)24-2/h3,8,11,19-20H,4-5H2,1-2H3,(H,17,21)/t8?,11-,14+/m0/s1
Standard InChI Key: ZDZIHXVFBNNLTM-DUIVEVBLSA-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: 484.10 | Molecular Weight (Monoisotopic): 481.9324 | AlogP: 0.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.89 | CX Basic pKa: | CX LogP: -0.56 | CX LogD: -0.56 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.47 | Np Likeness Score: 2.11 |
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):