| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2049157
Max Phase: Preclinical
Molecular Formula: C36H70N14O7S
Molecular Weight: 843.11
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
Standard InChI: InChI=1S/C36H70N14O7S/c1-20(2)19-27(45-22(5)51)33(56)48-26(14-18-58-6)31(54)47-25(13-10-17-44-36(41)42)32(55)50-28(21(3)4)34(57)49-24(11-7-8-15-37)30(53)46-23(29(38)52)12-9-16-43-35(39)40/h20-21,23-28H,7-19,37H2,1-6H3,(H2,38,52)(H,45,51)(H,46,53)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H4,39,40,43)(H4,41,42,44)/t23-,24-,25-,26-,27-,28-/m0/s1
Standard InChI Key: NSDBHCQEYZIMBX-QUQVWLGBSA-N
Associated Targets(Human)
Furin 909 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 843.11 | Molecular Weight (Monoisotopic): 842.5273 | AlogP: -2.49 | #Rotatable Bonds: 30 |
| Polar Surface Area: 367.51 | Molecular Species: BASE | HBA: 11 | HBD: 14 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 18 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 11.60 | CX LogP: -3.99 | CX LogD: -10.84 |
| Aromatic Rings: 0 | Heavy Atoms: 58 | QED Weighted: 0.02 | Np Likeness Score: 0.01 |
References
| 1. López-Vallejo F, Martínez-Mayorga K.. (2012) Furin inhibitors: importance of the positive formal charge and beyond., 20 (14): [PMID:22682919] [10.1016/j.bmc.2012.05.029] |
Source
Source(1):