| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1819618
Max Phase: Preclinical
Molecular Formula: C27H28N2O6
Molecular Weight: 476.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2C)cc1CC(=O)O
Standard InChI: InChI=1S/C27H28N2O6/c1-17-12-20(34-16-21-15-29(2)23-6-4-5-7-25(23)35-21)9-10-22(17)27(32)28-19-8-11-24(33-3)18(13-19)14-26(30)31/h4-13,21H,14-16H2,1-3H3,(H,28,32)(H,30,31)/t21-/m0/s1
Standard InChI Key: NAGFMRPTNOHLQL-NRFANRHFSA-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: 476.53 | Molecular Weight (Monoisotopic): 476.1947 | AlogP: 4.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.33 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: 1.55 | CX LogP: 4.54 | CX LogD: 1.18 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.50 | Np Likeness Score: -0.77 |
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):