| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4748559
Max Phase: Preclinical
Molecular Formula: C40H61N11O8
Molecular Weight: 824.00
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
Standard InChI: InChI=1S/C40H61N11O8/c1-23(2)20-31(39(58)59)50-35(54)28-13-7-16-33(52)46-27(14-8-18-44-40(42)43)34(53)48-29(12-5-6-17-41)38(57)51-19-9-15-32(51)37(56)49-30(36(55)47-28)21-24-22-45-26-11-4-3-10-25(24)26/h3-4,10-11,22-23,27-32,45H,5-9,12-21,41H2,1-2H3,(H,46,52)(H,47,55)(H,48,53)(H,49,56)(H,50,54)(H,58,59)(H4,42,43,44)/t27-,28-,29-,30-,31-,32-/m0/s1
Standard InChI Key: ZEJURVSRNTZMBH-JNRWAQIZSA-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: 824.00 | Molecular Weight (Monoisotopic): 823.4705 | AlogP: -0.17 | #Rotatable Bonds: 15 |
| Polar Surface Area: 306.82 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 19 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.82 | CX Basic pKa: 11.92 | CX LogP: -3.05 | CX LogD: -5.14 |
| Aromatic Rings: 2 | Heavy Atoms: 59 | QED Weighted: 0.06 | Np Likeness Score: 0.55 |
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):