| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203853
Max Phase: Preclinical
Molecular Formula: C37H68N20O5
Molecular Weight: 873.09
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)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/C37H68N20O5/c1-20(2)27(33(62)56-24(8-4-16-50-35(43)44)30(59)53-19-21-11-13-22(14-12-21)28(39)40)57-32(61)26(10-6-18-52-37(47)48)55-31(60)25(9-5-17-51-36(45)46)54-29(58)23(38)7-3-15-49-34(41)42/h11-14,20,23-27H,3-10,15-19,38H2,1-2H3,(H3,39,40)(H,53,59)(H,54,58)(H,55,60)(H,56,62)(H,57,61)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52)/t23-,24+,25+,26+,27+/m1/s1
Standard InChI Key: OZKNFFVLIBJPPM-YLSALNBJSA-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: 873.09 | Molecular Weight (Monoisotopic): 872.5682 | AlogP: -4.44 | #Rotatable Bonds: 29 |
| Polar Surface Area: 468.99 | Molecular Species: BASE | HBA: 11 | HBD: 20 |
| #RO5 Violations: 3 | HBA (Lipinski): 25 | HBD (Lipinski): 26 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.86 | CX Basic pKa: 11.93 | CX LogP: -5.42 | CX LogD: -17.97 |
| Aromatic Rings: 1 | Heavy Atoms: 62 | QED Weighted: 0.02 | 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):