| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1819624
Max Phase: Preclinical
Molecular Formula: C25H22ClFN2O5
Molecular Weight: 484.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C[C@@H](COc2ccc(C(=O)Nc3ccc(F)c(CC(=O)O)c3)c(Cl)c2)Oc2ccccc21
Standard InChI: InChI=1S/C25H22ClFN2O5/c1-29-13-18(34-23-5-3-2-4-22(23)29)14-33-17-7-8-19(20(26)12-17)25(32)28-16-6-9-21(27)15(10-16)11-24(30)31/h2-10,12,18H,11,13-14H2,1H3,(H,28,32)(H,30,31)/t18-/m0/s1
Standard InChI Key: INJUIJYGLDYSDZ-SFHVURJKSA-N
Associated Targets(non-human)
Prostanoid DP receptor 209 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: 484.91 | Molecular Weight (Monoisotopic): 484.1201 | AlogP: 4.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.10 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.41 | CX Basic pKa: 1.54 | CX LogP: 4.78 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.51 | Np Likeness Score: -1.25 |
References
| 1. Iwahashi M, Takahashi E, Tanaka M, Matsunaga Y, Okada Y, Matsumoto R, Nambu F, Nakai H, Toda M.. (2011) Design and synthesis of new prostaglandin D₂ receptor antagonists., 19 (18): [PMID:21885288] [10.1016/j.bmc.2011.08.007] |
Source
Source(1):