| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2049152
Max Phase: Preclinical
Molecular Formula: C32H48N12O5
Molecular Weight: 680.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NCC(=O)Oc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(C(=N)N)cc1
Standard InChI: InChI=1S/C32H48N12O5/c1-19(2)26(44-28(46)23(10-6-16-39-31(35)36)41-18-25(45)49-22-8-4-3-5-9-22)30(48)43-24(11-7-17-40-32(37)38)29(47)42-21-14-12-20(13-15-21)27(33)34/h3-5,8-9,12-15,19,23-24,26,41H,6-7,10-11,16-18H2,1-2H3,(H3,33,34)(H,42,47)(H,43,48)(H,44,46)(H4,35,36,39)(H4,37,38,40)/t23-,24-,26-/m0/s1
Standard InChI Key: TXGYYOZRFLNEHP-GNKBHMEESA-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: 680.82 | Molecular Weight (Monoisotopic): 680.3871 | AlogP: -0.37 | #Rotatable Bonds: 20 |
| Polar Surface Area: 299.30 | Molecular Species: BASE | HBA: 9 | HBD: 12 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.97 | CX Basic pKa: 11.98 | CX LogP: -1.14 | CX LogD: -7.75 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.03 | Np Likeness Score: -0.27 |
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):