| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2049019
Max Phase: Preclinical
Molecular Formula: C33H51N13O5
Molecular Weight: 709.86
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)Nc1ccc(CNC(=N)N)cc1
Standard InChI: InChI=1S/C33H51N13O5/c1-20(2)27(46-28(48)24(10-6-16-40-31(34)35)42-19-26(47)51-23-8-4-3-5-9-23)30(50)45-25(11-7-17-41-32(36)37)29(49)44-22-14-12-21(13-15-22)18-43-33(38)39/h3-5,8-9,12-15,20,24-25,27,42H,6-7,10-11,16-19H2,1-2H3,(H,44,49)(H,45,50)(H,46,48)(H4,34,35,40)(H4,36,37,41)(H4,38,39,43)/t24-,25-,27-/m0/s1
Standard InChI Key: MRMARZMGNSRUNS-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: 709.86 | Molecular Weight (Monoisotopic): 709.4136 | AlogP: -0.68 | #Rotatable Bonds: 21 |
| Polar Surface Area: 311.33 | Molecular Species: BASE | HBA: 9 | HBD: 13 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.02 | CX Basic pKa: 12.06 | CX LogP: -1.18 | CX LogD: -7.88 |
| Aromatic Rings: 2 | Heavy Atoms: 51 | QED Weighted: 0.03 | Np Likeness Score: -0.36 |
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):