| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2046471
Max Phase: Preclinical
Molecular Formula: C37H71N13O8
Molecular Weight: 826.06
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](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/C37H71N13O8/c1-20(2)18-27(45-23(7)51)32(54)49-28(19-21(3)4)33(55)46-25(13-10-16-43-36(39)40)31(53)50-29(22(5)6)34(56)47-24(12-8-9-15-38)30(52)48-26(35(57)58)14-11-17-44-37(41)42/h20-22,24-29H,8-19,38H2,1-7H3,(H,45,51)(H,46,55)(H,47,56)(H,48,52)(H,49,54)(H,50,53)(H,57,58)(H4,39,40,43)(H4,41,42,44)/t24-,25-,26-,27-,28-,29-/m0/s1
Standard InChI Key: PULSUFQQUFXMFO-AQRCPPRCSA-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: 826.06 | Molecular Weight (Monoisotopic): 825.5549 | AlogP: -1.60 | #Rotatable Bonds: 29 |
| Polar Surface Area: 361.72 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 14 |
| #RO5 Violations: 2 | HBA (Lipinski): 21 | HBD (Lipinski): 17 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 11.66 | CX LogP: -4.06 | CX LogD: -8.66 |
| Aromatic Rings: 0 | Heavy Atoms: 58 | QED Weighted: 0.02 | Np Likeness Score: 0.22 |
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):