| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2049151
Max Phase: Preclinical
Molecular Formula: C31H53N13O5
Molecular Weight: 687.85
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)NC1CCN(C(=N)N)CC1
Standard InChI: InChI=1S/C31H53N13O5/c1-19(2)25(43-26(46)22(10-6-14-38-29(32)33)40-18-24(45)49-21-8-4-3-5-9-21)28(48)42-23(11-7-15-39-30(34)35)27(47)41-20-12-16-44(17-13-20)31(36)37/h3-5,8-9,19-20,22-23,25,40H,6-7,10-18H2,1-2H3,(H3,36,37)(H,41,47)(H,42,48)(H,43,46)(H4,32,33,38)(H4,34,35,39)/t22-,23-,25-/m0/s1
Standard InChI Key: QZDLEFNXMHSSSK-LSQMVHIFSA-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: 687.85 | Molecular Weight (Monoisotopic): 687.4293 | AlogP: -1.82 | #Rotatable Bonds: 19 |
| Polar Surface Area: 302.54 | Molecular Species: BASE | HBA: 9 | HBD: 12 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.14 | CX Basic pKa: 11.82 | CX LogP: -2.81 | CX LogD: -9.55 |
| Aromatic Rings: 1 | Heavy Atoms: 49 | QED Weighted: 0.03 | Np Likeness Score: -0.31 |
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):