| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2049158
Max Phase: Preclinical
Molecular Formula: C37H73N15O7
Molecular Weight: 840.09
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
Standard InChI: InChI=1S/C37H73N15O7/c1-21(2)20-28(47-23(5)53)34(58)50-25(12-6-8-16-38)32(56)49-27(15-11-19-46-37(43)44)33(57)52-29(22(3)4)35(59)51-26(13-7-9-17-39)31(55)48-24(30(40)54)14-10-18-45-36(41)42/h21-22,24-29H,6-20,38-39H2,1-5H3,(H2,40,54)(H,47,53)(H,48,55)(H,49,56)(H,50,58)(H,51,59)(H,52,57)(H4,41,42,45)(H4,43,44,46)/t24-,25-,26-,27-,28-,29-/m0/s1
Standard InChI Key: GASURSHSMUGTGR-AQRCPPRCSA-N
Associated Targets(Human)
Furin 909 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 840.09 | Molecular Weight (Monoisotopic): 839.5817 | AlogP: -3.11 | #Rotatable Bonds: 31 |
| Polar Surface Area: 393.53 | Molecular Species: BASE | HBA: 11 | HBD: 15 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 20 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.81 | CX Basic pKa: 11.62 | CX LogP: -4.76 | CX LogD: -14.22 |
| Aromatic Rings: 0 | Heavy Atoms: 59 | QED Weighted: 0.02 | Np Likeness Score: 0.14 |
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):