| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983200
Max Phase: Preclinical
Molecular Formula: C22H25FN2O5
Molecular Weight: 416.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2cccnc2)c2cccc(F)c2)CC1
Standard InChI: InChI=1S/C22H25FN2O5/c23-18-3-1-4-19(11-18)25(20-5-2-10-24-12-20)22(28)30-14-17-8-6-16(7-9-17)13-29-15-21(26)27/h1-5,10-12,16-17H,6-9,13-15H2,(H,26,27)/t16-,17-
Standard InChI Key: KFIPADWYPUOKNP-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: 416.45 | Molecular Weight (Monoisotopic): 416.1748 | AlogP: 4.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.96 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.40 | CX Basic pKa: 3.79 | CX LogP: 2.91 | CX LogD: 0.36 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -1.13 |
References
| 1. (2014) Modulators of the prostacyclin (PGI2) receptor useful for the treatment of disorders related thereto, |
Source
Source(1):