| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207406
Max Phase: Preclinical
Molecular Formula: C27H30Cl2N6O3
Molecular Weight: 557.48
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
Standard InChI: InChI=1S/C27H30Cl2N6O3/c28-21-12-20(13-22(29)14-21)24-9-19(17-34-5-1-18(2-6-34)11-26(36)37)10-25(33-24)38-23-15-31-27(32-16-23)35-7-3-30-4-8-35/h9-10,12-16,18,30H,1-8,11,17H2,(H,36,37)
Standard InChI Key: RCXRKDSECTVFOM-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: 557.48 | Molecular Weight (Monoisotopic): 556.1756 | AlogP: 4.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.71 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.87 | CX Basic pKa: 8.81 | CX LogP: 1.77 | CX LogD: 1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: -1.19 |
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):