| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202322
Max Phase: Preclinical
Molecular Formula: C36H56FN15O4
Molecular Weight: 781.94
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](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)c(F)c1
Standard InChI: InChI=1S/C36H56FN15O4/c1-36(2,3)28(32(56)51-25(6-4-14-46-33(40)41)30(54)48-19-22-12-13-23(29(38)39)24(37)16-22)52-31(55)26(7-5-15-47-34(42)43)50-27(53)17-20-8-10-21(11-9-20)18-49-35(44)45/h8-13,16,25-26,28H,4-7,14-15,17-19H2,1-3H3,(H3,38,39)(H,48,54)(H,50,53)(H,51,56)(H,52,55)(H4,40,41,46)(H4,42,43,47)(H4,44,45,49)/t25-,26-,28+/m0/s1
Standard InChI Key: QOWAEIBXQANIDD-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: 781.94 | Molecular Weight (Monoisotopic): 781.4624 | AlogP: -1.02 | #Rotatable Bonds: 21 |
| Polar Surface Area: 351.97 | Molecular Species: BASE | HBA: 8 | HBD: 15 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 19 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.90 | CX Basic pKa: 14.99 | CX LogP: -2.08 | CX LogD: -10.69 |
| Aromatic Rings: 2 | Heavy Atoms: 56 | QED Weighted: 0.04 | Np Likeness Score: -0.19 |
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):