| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206910
Max Phase: Preclinical
Molecular Formula: C30H36Cl2N6O3
Molecular Weight: 599.56
Associated Items:
Representations
Canonical SMILES: CC(CC1CCN(Cc2cc(Oc3cnc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1)C(=O)O
Standard InChI: InChI=1S/C30H36Cl2N6O3/c1-20(29(39)40)11-21-3-5-37(6-4-21)19-22-12-27(23-14-24(31)16-25(32)15-23)35-28(13-22)41-26-17-33-30(34-18-26)38-9-7-36(2)8-10-38/h12-18,20-21H,3-11,19H2,1-2H3,(H,39,40)
Standard InChI Key: DZPXARBHSNBMCW-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: 599.56 | Molecular Weight (Monoisotopic): 598.2226 | AlogP: 5.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.92 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.05 | CX Basic pKa: 8.29 | CX LogP: 3.09 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.33 | Np Likeness Score: -1.03 |
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):