| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3589941
Max Phase: Preclinical
Molecular Formula: C27H36N2O6
Molecular Weight: 484.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CCCCCN)N(Cc2ccc3ccccc3c2)C[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C27H36N2O6/c1-18(30)33-25-17-29(16-21-12-13-22-9-6-7-10-23(22)15-21)24(11-5-4-8-14-28)26(34-19(2)31)27(25)35-20(3)32/h6-7,9-10,12-13,15,24-27H,4-5,8,11,14,16-17,28H2,1-3H3/t24-,25+,26-,27-/m1/s1
Standard InChI Key: CMOXPJYMERTAPH-HVWQDESWSA-N
Associated Targets(Human)
Somatostatin receptor 4 1125 Activities
Somatostatin receptor 5 1477 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: 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: 484.59 | Molecular Weight (Monoisotopic): 484.2573 | AlogP: 3.34 | #Rotatable Bonds: 10 |
| Polar Surface Area: 108.16 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 2.89 | CX LogD: -0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: 0.55 |
References
| 1. Barron S, Murphy PV. (2014) Synthesis of iminosugar derivatives presenting naphthyl and alkyl amine interacting groups and binding to somatostatin receptors, 5 (8): [10.1039/C4MD00074A] |
Source
Source(1):