| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1933368
Max Phase: Preclinical
Molecular Formula: C20H34N6O6
Molecular Weight: 454.53
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H]2CCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O
Standard InChI: InChI=1S/C20H34N6O6/c1-11(2)16-20(32)24-13(10-27)18(30)23-12(5-3-4-7-21)17(29)22-9-15(28)26-8-6-14(26)19(31)25-16/h11-14,16,27H,3-10,21H2,1-2H3,(H,22,29)(H,23,30)(H,24,32)(H,25,31)/t12-,13-,14-,16-/m0/s1
Standard InChI Key: HDQSYCFMVQEABI-YXWQFLTLSA-N
Associated Targets(non-human)
BDNF/NT-3 growth factors receptor 124 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: 454.53 | Molecular Weight (Monoisotopic): 454.2540 | AlogP: -3.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 182.96 | Molecular Species: BASE | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.51 | CX Basic pKa: 9.98 | CX LogP: -4.30 | CX LogD: -6.37 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.23 | Np Likeness Score: 1.43 |
References
| 1. Baeza JL, de la Torre BG, Santiveri CM, Almeida RD, García-López MT, Gerona-Navarro G, Jaffrey SR, Jiménez MÁ, Andreu D, González-Muñiz R, Martín-Martínez M.. (2012) Cyclic amino acid linkers stabilizing key loops of brain derived neurotrophic factor., 22 (1): [PMID:22119467] [10.1016/j.bmcl.2011.10.107] |
Source
Source(1):