| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200817
Max Phase: Preclinical
Molecular Formula: C28H32Cl2N6O3
Molecular Weight: 571.51
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2cnc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
Standard InChI: InChI=1S/C28H32Cl2N6O3/c1-34-6-8-36(9-7-34)25-16-32-27(17-31-25)39-26-11-20(18-35-4-2-19(3-5-35)12-28(37)38)10-24(33-26)21-13-22(29)15-23(30)14-21/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,37,38)
Standard InChI Key: KOOCFNGOLFXEKM-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: 571.51 | Molecular Weight (Monoisotopic): 570.1913 | AlogP: 5.08 | #Rotatable Bonds: 8 |
| 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: 3.86 | CX Basic pKa: 8.16 | CX LogP: 2.06 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.40 | Np Likeness Score: -1.36 |
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):