| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1933371
Max Phase: Preclinical
Molecular Formula: C22H38N6O6
Molecular Weight: 482.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@@]2(C)CCN2C(=O)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O
Standard InChI: InChI=1S/C22H38N6O6/c1-13(2)17-20(33)26-15(12-29)19(32)25-14(6-4-5-9-23)18(31)24-10-7-16(30)28-11-8-22(28,3)21(34)27-17/h13-15,17,29H,4-12,23H2,1-3H3,(H,24,31)(H,25,32)(H,26,33)(H,27,34)/t14-,15-,17-,22+/m0/s1
Standard InChI Key: UJLBRUSUNXOWIR-JWUHVGAXSA-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: 482.58 | Molecular Weight (Monoisotopic): 482.2853 | AlogP: -2.27 | #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: 10.62 | CX Basic pKa: 10.03 | CX LogP: -3.61 | CX LogD: -5.70 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: 1.51 |
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):