| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2369866
Max Phase: Preclinical
Molecular Formula: C42H72N12O12
Molecular Weight: 937.11
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@]2(C)CCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@]2(C)CCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O
Standard InChI: InChI=1S/C42H72N12O12/c1-23(2)31-37(63)49-27(21-55)35(61)47-25(11-7-9-15-43)33(59)46-20-30(58)54-18-14-42(54,6)40(66)52-32(24(3)4)38(64)50-28(22-56)36(62)48-26(12-8-10-16-44)34(60)45-19-29(57)53-17-13-41(53,5)39(65)51-31/h23-28,31-32,55-56H,7-22,43-44H2,1-6H3,(H,45,60)(H,46,59)(H,47,61)(H,48,62)(H,49,63)(H,50,64)(H,51,65)(H,52,66)/t25-,26-,27-,28-,31-,32-,41-,42+/m0/s1
Standard InChI Key: NUWCDILPXHUQPN-LGBANDBRSA-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: 937.11 | Molecular Weight (Monoisotopic): 936.5393 | AlogP: -5.32 | #Rotatable Bonds: 12 |
| Polar Surface Area: 365.92 | Molecular Species: BASE | HBA: 14 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 10.49 | CX LogP: -6.99 | CX LogD: -11.91 |
| Aromatic Rings: 0 | Heavy Atoms: 66 | QED Weighted: 0.08 | Np Likeness Score: 0.77 |
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] |
| 2. 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):