| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4750764
Max Phase: Preclinical
Molecular Formula: C40H63N11O6
Molecular Weight: 794.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O
Standard InChI: InChI=1S/C40H63N11O6/c1-23(2)20-29-34(53)46-27(15-10-18-44-39(42)43)33(52)47-28(14-8-9-17-41)38(57)51-19-11-16-31(51)36(55)48-30(21-24-22-45-26-13-7-6-12-25(24)26)35(54)50-32(37(56)49-29)40(3,4)5/h6-7,12-13,22-23,27-32,45H,8-11,14-21,41H2,1-5H3,(H,46,53)(H,47,52)(H,48,55)(H,49,56)(H,50,54)(H4,42,43,44)/t27-,28-,29-,30-,31-,32+/m0/s1
Standard InChI Key: NLOPJQKBRDOXGW-VRBLGLBQSA-N
Associated Targets(non-human)
Ntsr1 Neurotensin receptor 1 (48 Activities)
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: 794.01 | Molecular Weight (Monoisotopic): 793.4963 | AlogP: 0.62 | #Rotatable Bonds: 12 |
| Polar Surface Area: 269.52 | Molecular Species: BASE | HBA: 8 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.54 | CX Basic pKa: 12.03 | CX LogP: -0.47 | CX LogD: -4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 57 | QED Weighted: 0.08 | Np Likeness Score: 0.72 |
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):