| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207183
Max Phase: Preclinical
Molecular Formula: C31H56N16O4
Molecular Weight: 716.90
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
Standard InChI: InChI=1S/C31H56N16O4/c1-17(2)23(47-27(50)22(8-5-15-43-31(39)40)45-25(48)20(32)6-3-13-41-29(35)36)28(51)46-21(7-4-14-42-30(37)38)26(49)44-16-18-9-11-19(12-10-18)24(33)34/h9-12,17,20-23H,3-8,13-16,32H2,1-2H3,(H3,33,34)(H,44,49)(H,45,48)(H,46,51)(H,47,50)(H4,35,36,41)(H4,37,38,42)(H4,39,40,43)/t20-,21-,22-,23-/m0/s1
Standard InChI Key: QHGSLLGVPCEFCD-MLCQCVOFSA-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: 716.90 | Molecular Weight (Monoisotopic): 716.4670 | AlogP: -3.19 | #Rotatable Bonds: 23 |
| Polar Surface Area: 377.99 | Molecular Species: BASE | HBA: 9 | HBD: 16 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 21 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.00 | CX Basic pKa: 11.87 | CX LogP: -3.97 | CX LogD: -14.12 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.03 | Np Likeness Score: 0.01 |
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):