| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1819621
Max Phase: Preclinical
Molecular Formula: C26H25ClN2O5
Molecular Weight: 480.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)cc1CC(=O)O
Standard InChI: InChI=1S/C26H25ClN2O5/c1-16-7-8-18(11-17(16)12-25(30)31)28-26(32)21-10-9-19(13-22(21)27)33-15-20-14-29(2)23-5-3-4-6-24(23)34-20/h3-11,13,20H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t20-/m0/s1
Standard InChI Key: MROUCNNGCDBWSW-FQEVSTJZSA-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: 480.95 | Molecular Weight (Monoisotopic): 480.1452 | AlogP: 4.80 | #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: 3.71 | CX Basic pKa: 1.55 | CX LogP: 5.30 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -1.06 |
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):