| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1933369
Max Phase: Preclinical
Molecular Formula: C21H36N6O6
Molecular Weight: 468.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@H]2CCN2C(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O
Standard InChI: InChI=1S/C21H36N6O6/c1-12(2)17-21(33)25-14(11-28)19(31)24-13(5-3-4-8-22)18(30)23-9-6-16(29)27-10-7-15(27)20(32)26-17/h12-15,17,28H,3-11,22H2,1-2H3,(H,23,30)(H,24,31)(H,25,33)(H,26,32)/t13-,14-,15-,17-/m0/s1
Standard InChI Key: ZRHPMGHKNHVGJX-JKQORVJESA-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: 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: 468.56 | Molecular Weight (Monoisotopic): 468.2696 | AlogP: -2.66 | #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: 10.60 | CX Basic pKa: 10.02 | CX LogP: -4.05 | CX LogD: -6.14 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: 1.41 |
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):