| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196204
Max Phase: Preclinical
Molecular Formula: C29H32Cl2N6O3
Molecular Weight: 583.52
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCN5CCC4C5)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
Standard InChI: InChI=1S/C29H32Cl2N6O3/c30-22-12-21(13-23(31)14-22)26-9-20(17-35-4-1-19(2-5-35)11-28(38)39)10-27(34-26)40-25-15-32-29(33-16-25)37-8-7-36-6-3-24(37)18-36/h9-10,12-16,19,24H,1-8,11,17-18H2,(H,38,39)
Standard InChI Key: PMWGLSGYZGTXKW-UHFFFAOYSA-N
Associated Targets(Human)
Furin 909 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 583.52 | Molecular Weight (Monoisotopic): 582.1913 | AlogP: 5.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.92 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 8.60 | CX LogP: 1.91 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.38 | Np Likeness Score: -1.00 |
References
| 1. Osman EEA, Rehemtulla A, Neamati N.. (2022) Why All the Fury over Furin?, 65 (4.0): [PMID:34340303] [10.1021/acs.jmedchem.1c00518] |
Source
Source(1):