| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3979096
Max Phase: Preclinical
Molecular Formula: C23H26ClFN2O4
Molecular Weight: 448.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COC[C@H]1CC[C@H](CNC(=O)N(c2ccccc2)c2cccc(Cl)c2F)CC1
Standard InChI: InChI=1S/C23H26ClFN2O4/c24-19-7-4-8-20(22(19)25)27(18-5-2-1-3-6-18)23(30)26-13-16-9-11-17(12-10-16)14-31-15-21(28)29/h1-8,16-17H,9-15H2,(H,26,30)(H,28,29)/t16-,17-
Standard InChI Key: HGEWMZDYVDIXMG-QAQDUYKDSA-N
Associated Targets(Human)
Prostanoid IP receptor 1280 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: 448.92 | Molecular Weight (Monoisotopic): 448.1565 | AlogP: 5.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 78.87 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.21 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -1.23 |
References
| 1. (2014) Modulators of the prostacyclin (PGI2) receptor useful for the treatment of disorders related thereto, |
Source
Source(1):