| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641518
Max Phase: Preclinical
Molecular Formula: C27H29Br4ClN6O7
Molecular Weight: 868.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C/C(=N\O)C(=O)NCCc3c[nH]cn3)cc1Br)=NO2.Cl
Standard InChI: InChI=1S/C27H28Br4N6O7.ClH/c1-42-23-18(30)10-27(24(38)21(23)31)11-20(37-44-27)26(40)33-4-2-6-43-22-16(28)7-14(8-17(22)29)9-19(36-41)25(39)34-5-3-15-12-32-13-35-15;/h7-8,10,12-13,24,38,41H,2-6,9,11H2,1H3,(H,32,35)(H,33,40)(H,34,39);1H/b36-19+;/t24-,27+;/m1./s1
Standard InChI Key: PBVSLDXTNQMAGI-QMZLNABRSA-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: 868.17 | Molecular Weight (Monoisotopic): 863.8753 | AlogP: 3.97 | #Rotatable Bonds: 13 |
| Polar Surface Area: 179.75 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.28 | CX Basic pKa: 6.54 | CX LogP: 2.67 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.09 | Np Likeness Score: 1.15 |
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):