| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197625
Max Phase: Preclinical
Molecular Formula: C31H37Cl2N7O5
Molecular Weight: 658.59
Associated Items:
Representations
Canonical SMILES: COC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
Standard InChI: InChI=1S/C31H37Cl2N7O5/c1-44-31(43)36-17-21-2-5-39(6-3-21)20-22-12-27(23-14-24(32)16-25(33)15-23)37-28(13-22)45-26-18-34-30(35-19-26)40-10-8-38(9-11-40)7-4-29(41)42/h12-16,18-19,21H,2-11,17,20H2,1H3,(H,36,43)(H,41,42)
Standard InChI Key: NKTCQGNRVMEMDD-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: 658.59 | Molecular Weight (Monoisotopic): 657.2233 | AlogP: 4.80 | #Rotatable Bonds: 11 |
| Polar Surface Area: 133.25 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.12 | CX Basic pKa: 8.15 | CX LogP: 1.58 | CX LogD: 1.46 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.29 | Np Likeness Score: -1.34 |
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):