| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203612
Max Phase: Preclinical
Molecular Formula: C35H55N13O4
Molecular Weight: 721.91
Associated Items:
Representations
Canonical SMILES: CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCN)C(=O)NCc1ccc(C(=N)N)cc1
Standard InChI: InChI=1S/C35H55N13O4/c1-35(2,3)28(32(52)47-25(6-4-16-36)30(50)44-19-23-12-14-24(15-13-23)29(37)38)48-31(51)26(7-5-17-43-33(39)40)46-27(49)18-21-8-10-22(11-9-21)20-45-34(41)42/h8-15,25-26,28H,4-7,16-20,36H2,1-3H3,(H3,37,38)(H,44,50)(H,46,49)(H,47,52)(H,48,51)(H4,39,40,43)(H4,41,42,45)/t25-,26-,28+/m0/s1
Standard InChI Key: GCVNQWUTRVIFOI-UNCTUWKVSA-N
Associated Targets(Human)
Furin 909 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 721.91 | Molecular Weight (Monoisotopic): 721.4500 | AlogP: -0.68 | #Rotatable Bonds: 20 |
| Polar Surface Area: 316.09 | Molecular Species: BASE | HBA: 8 | HBD: 13 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 17 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.02 | CX Basic pKa: 12.02 | CX LogP: -1.98 | CX LogD: -10.74 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.05 | Np Likeness Score: 0.11 |
References
| 1. Osman EEA, Rehemtulla A, Neamati N.. (2022) Why All the Fury over Furin?, 65 (4.0): [PMID:34340303] [10.1021/acs.jmedchem.1c00518] |
Source
Source(1):