| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3037859
Max Phase: Preclinical
Molecular Formula: C36H46N4O2
Molecular Weight: 566.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCCCN1CC2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](C1)N2CCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C36H46N4O2/c37-20-11-1-2-12-21-39-24-33-35(41-26-28-13-5-3-6-14-28)36(42-27-29-15-7-4-8-16-29)34(25-39)40(33)22-19-30-23-38-32-18-10-9-17-31(30)32/h3-10,13-18,23,33-36,38H,1-2,11-12,19-22,24-27,37H2/t33-,34?,35+,36+/m0/s1
Standard InChI Key: HCLMVTFMVQFQOL-ISBWPTOWSA-N
Associated Targets(non-human)
Somatostatin receptor 172 Activities
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: 566.79 | Molecular Weight (Monoisotopic): 566.3621 | AlogP: 5.77 | #Rotatable Bonds: 15 |
| Polar Surface Area: 66.75 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 6.24 | CX LogD: 2.73 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.18 | Np Likeness Score: -0.11 |
References
| 1. Damour D, Barreau M, Blanchard J, Burgevin M, Doble A, Herman F, Pantel G, James-Surcouf E, Vuilhorgne M, Mignani S, Poitout L, Merrer YL, Depezay J. (1996) Design, synthesis and binding affinities of novel non-peptide mimics of somatostatin/sandostatin, 6 (14): [10.1016/0960-894X(96)00289-2] |
Source
Source(1):