| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3981484
Max Phase: Preclinical
Molecular Formula: C23H25ClFNO5
Molecular Weight: 449.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2cc(F)cc(Cl)c2)CC1
Standard InChI: InChI=1S/C23H25ClFNO5/c24-18-10-19(25)12-21(11-18)26(20-4-2-1-3-5-20)23(29)31-14-17-8-6-16(7-9-17)13-30-15-22(27)28/h1-5,10-12,16-17H,6-9,13-15H2,(H,27,28)/t16-,17-
Standard InChI Key: LNLGYZUVANMNCR-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: 449.91 | Molecular Weight (Monoisotopic): 449.1405 | AlogP: 5.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.07 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.10 | CX Basic pKa: | CX LogP: 5.26 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: -1.05 |
References
| 1. (2014) Modulators of the prostacyclin (PGI2) receptor useful for the treatment of disorders related thereto, |
Source
Source(1):