| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2049153
Max Phase: Preclinical
Molecular Formula: C34H60N12O4
Molecular Weight: 700.93
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](CCCNC(=N)N)C(=O)Nc1ccc(C(=N)N)cc1)C(C)C
Standard InChI: InChI=1S/C34H60N12O4/c1-4-5-6-7-8-9-10-15-27(47)44-25(13-11-20-41-33(37)38)31(49)46-28(22(2)3)32(50)45-26(14-12-21-42-34(39)40)30(48)43-24-18-16-23(17-19-24)29(35)36/h16-19,22,25-26,28H,4-15,20-21H2,1-3H3,(H3,35,36)(H,43,48)(H,44,47)(H,45,50)(H,46,49)(H4,37,38,41)(H4,39,40,42)/t25-,26-,28-/m0/s1
Standard InChI Key: AHKGSNDXDDRPEL-NSVAZKTRSA-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: 700.93 | Molecular Weight (Monoisotopic): 700.4860 | AlogP: 1.69 | #Rotatable Bonds: 25 |
| Polar Surface Area: 290.07 | Molecular Species: BASE | HBA: 7 | HBD: 12 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.02 | CX Basic pKa: 12.00 | CX LogP: 0.78 | CX LogD: -5.83 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.04 | Np Likeness Score: -0.12 |
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):