| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788991
Max Phase: Preclinical
Molecular Formula: C35H56N8O8
Molecular Weight: 716.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
Standard InChI: InChI=1S/C35H56N8O8/c1-21(2)19-29(35(50)51)43-34(49)28(20-22-13-15-23(44)16-14-22)42-33(48)26-10-4-3-9-24(38)30(45)39-25(11-5-7-17-36)31(46)41-27(32(47)40-26)12-6-8-18-37/h3-4,13-16,21,24-29,44H,5-12,17-20,36-38H2,1-2H3,(H,39,45)(H,40,47)(H,41,46)(H,42,48)(H,43,49)(H,50,51)/b4-3-/t24-,25-,26-,27-,28-,29-/m0/s1
Standard InChI Key: OIEVKRWAKSOSSP-AAXNZNEWSA-N
Associated Targets(Human)
Neurotensin receptor 1 1525 Activities
Neurotensin receptor 2 296 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ileum 74 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 716.88 | Molecular Weight (Monoisotopic): 716.4221 | AlogP: -0.58 | #Rotatable Bonds: 17 |
| Polar Surface Area: 281.09 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.87 | CX Basic pKa: 10.41 | CX LogP: -3.97 | CX LogD: -6.13 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.07 | Np Likeness Score: 0.52 |
References
| 1. Chartier M,Desgagné M,Sousbie M,Côté J,Longpré JM,Marsault E,Sarret P. (2021) Design, Structural Optimization, and Characterization of the First Selective Macrocyclic Neurotensin Receptor Type 2 Non-opioid Analgesic., 64 (4.0): [PMID:33538583] [10.1021/acs.jmedchem.0c01726] |
Source
Source(1):