| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2049155
Max Phase: Preclinical
Molecular Formula: C34H60N10O4
Molecular Weight: 672.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(=N)N)cc1)C(C)C
Standard InChI: InChI=1S/C34H60N10O4/c1-4-5-6-7-8-9-10-16-28(45)42-26(15-13-22-40-34(38)39)32(47)44-29(23(2)3)33(48)43-27(14-11-12-21-35)31(46)41-25-19-17-24(18-20-25)30(36)37/h17-20,23,26-27,29H,4-16,21-22,35H2,1-3H3,(H3,36,37)(H,41,46)(H,42,45)(H,43,48)(H,44,47)(H4,38,39,40)/t26-,27-,29-/m0/s1
Standard InChI Key: ILYCGYSHJAWRHL-YCVJPRETSA-N
Associated Targets(Human)
Furin 909 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 672.92 | Molecular Weight (Monoisotopic): 672.4799 | AlogP: 2.55 | #Rotatable Bonds: 25 |
| Polar Surface Area: 254.19 | Molecular Species: BASE | HBA: 7 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.09 | CX Basic pKa: 11.85 | CX LogP: 1.72 | CX LogD: -5.24 |
| Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.04 | Np Likeness Score: -0.02 |
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):