| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544867
Max Phase: Preclinical
Molecular Formula: C36H38N6O6
Molecular Weight: 650.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(-c2no[n+]([O-])c2CNCCOCCOCCOc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C36H38N6O6/c1-23(2)24-7-9-25(10-8-24)33-32(42(44)48-40-33)22-37-14-16-45-17-18-46-19-20-47-26-11-12-31-29(21-26)36(43)41-15-13-28-27-5-3-4-6-30(27)38-34(28)35(41)39-31/h3-12,21,23,37-38H,13-20,22H2,1-2H3
Standard InChI Key: GWSWBDJACFMRJB-UHFFFAOYSA-N
Associated Targets(non-human)
Aorta 2975 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: 650.74 | Molecular Weight (Monoisotopic): 650.2853 | AlogP: 4.71 | #Rotatable Bonds: 14 |
| Polar Surface Area: 143.37 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.44 | CX Basic pKa: 5.98 | CX LogP: 2.63 | CX LogD: 2.61 |
| Aromatic Rings: 6 | Heavy Atoms: 48 | QED Weighted: 0.13 | Np Likeness Score: -0.56 |
References
| 1. Ma J, Chen L, Fan J, Cao W, Zeng G, Wang Y, Li Y, Zhou Y, Deng X.. (2019) Dual-targeting Rutaecarpine-NO donor hybrids as novel anti-hypertensive agents by promoting release of CGRP., 168 [PMID:30818175] [10.1016/j.ejmech.2019.02.037] |
Source
Source(1):