| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2049020
Max Phase: Preclinical
Molecular Formula: C32H49N11O5
Molecular Weight: 667.82
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)Nc1cccc(CN)c1
Standard InChI: InChI=1S/C32H49N11O5/c1-20(2)27(30(47)42-25(14-8-16-39-32(36)37)29(46)41-22-10-6-9-21(17-22)18-33)43-28(45)24(13-7-15-38-31(34)35)40-19-26(44)48-23-11-4-3-5-12-23/h3-6,9-12,17,20,24-25,27,40H,7-8,13-16,18-19,33H2,1-2H3,(H,41,46)(H,42,47)(H,43,45)(H4,34,35,38)(H4,36,37,39)/t24-,25-,27-/m0/s1
Standard InChI Key: MEHMODNCAZZFSG-KLJDGLGGSA-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: 667.82 | Molecular Weight (Monoisotopic): 667.3918 | AlogP: -0.20 | #Rotatable Bonds: 20 |
| Polar Surface Area: 275.45 | Molecular Species: BASE | HBA: 9 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.01 | CX Basic pKa: 11.92 | CX LogP: -0.85 | CX LogD: -6.64 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.03 | Np Likeness Score: -0.31 |
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):