| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2260189
Max Phase: Preclinical
Molecular Formula: C33H33N5O5S
Molecular Weight: 611.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1CCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)OC
Standard InChI: InChI=1S/C33H33N5O5S/c1-5-8-28-35-29-19(2)15-21(30-34-23-9-6-7-10-24(23)37(30)3)18-25(29)38(28)13-14-43-26-12-11-20(16-22(26)32(40)42-4)17-27-31(39)36-33(41)44-27/h6-7,9-12,15-16,18,27H,5,8,13-14,17H2,1-4H3,(H,36,39,41)
Standard InChI Key: UGCQXMLNDCDBGG-UHFFFAOYSA-N
Associated Targets(non-human)
Type-1A angiotensin II receptor 520 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: 611.72 | Molecular Weight (Monoisotopic): 611.2202 | AlogP: 5.61 | #Rotatable Bonds: 10 |
| Polar Surface Area: 117.34 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.69 | CX Basic pKa: 5.80 | CX LogP: 6.09 | CX LogD: 5.59 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.20 | Np Likeness Score: -0.96 |
References
| 1. Chittiboyina AG, Mizuno CS, Desai PV, Patny A, Kurtz TW, Pershadsingh HA, Speth RC, Karamyan V, Avery MA. (2009) Design, synthesis, and docking studies of novel telmisartanglitazone hybrid analogs for the treatment of metabolic syndrome, 18 (7): [10.1007/s00044-008-9152-x] |
Source
Source(1):