| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3980758
Max Phase: Preclinical
Molecular Formula: C24H25F4NO6
Molecular Weight: 499.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2cccc(F)c2)c2cccc(OC(F)(F)F)c2)CC1
Standard InChI: InChI=1S/C24H25F4NO6/c25-18-3-1-4-19(11-18)29(20-5-2-6-21(12-20)35-24(26,27)28)23(32)34-14-17-9-7-16(8-10-17)13-33-15-22(30)31/h1-6,11-12,16-17H,7-10,13-15H2,(H,30,31)/t16-,17-
Standard InChI Key: RJXINPONRPDCPP-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: 499.46 | Molecular Weight (Monoisotopic): 499.1618 | AlogP: 5.91 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.30 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.10 | CX Basic pKa: | CX LogP: 6.09 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -1.03 |
References
| 1. (2014) Modulators of the prostacyclin (PGI2) receptor useful for the treatment of disorders related thereto, |
Source
Source(1):