| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2049161
Max Phase: Preclinical
Molecular Formula: C35H69N13O7
Molecular Weight: 784.02
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)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(=O)O)C(C)C
Standard InChI: InChI=1S/C35H69N13O7/c1-19(2)17-22(37)28(49)47-26(18-20(3)4)31(52)44-24(12-9-15-42-34(38)39)30(51)48-27(21(5)6)32(53)45-23(11-7-8-14-36)29(50)46-25(33(54)55)13-10-16-43-35(40)41/h19-27H,7-18,36-37H2,1-6H3,(H,44,52)(H,45,53)(H,46,50)(H,47,49)(H,48,51)(H,54,55)(H4,38,39,42)(H4,40,41,43)/t22-,23-,24-,25-,26-,27-/m0/s1
Standard InChI Key: BLVLWSMSFSFGME-QCOJBMJGSA-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: 784.02 | Molecular Weight (Monoisotopic): 783.5443 | AlogP: -1.77 | #Rotatable Bonds: 28 |
| Polar Surface Area: 358.64 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 14 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 18 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 11.71 | CX LogP: -3.77 | CX LogD: -9.28 |
| Aromatic Rings: 0 | Heavy Atoms: 55 | QED Weighted: 0.02 | Np Likeness Score: 0.32 |
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):