| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1933366
Max Phase: Preclinical
Molecular Formula: C23H40N6O6
Molecular Weight: 496.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O
Standard InChI: InChI=1S/C23H40N6O6/c1-13(2)19-23(35)28-17(12-30)22(34)27-16(9-5-6-10-24)21(33)25-11-18(31)26-15-8-4-3-7-14(15)20(32)29-19/h13-17,19,30H,3-12,24H2,1-2H3,(H,25,33)(H,26,31)(H,27,34)(H,28,35)(H,29,32)/t14-,15-,16-,17-,19-/m0/s1
Standard InChI Key: VAVDIMJEYHNIFM-WSRJKRBPSA-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: 496.61 | Molecular Weight (Monoisotopic): 496.3009 | AlogP: -1.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 191.75 | Molecular Species: BASE | HBA: 7 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.62 | CX Basic pKa: 10.02 | CX LogP: -2.91 | CX LogD: -5.00 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.21 | Np Likeness Score: 1.52 |
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):