| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1819625
Max Phase: Preclinical
Molecular Formula: C26H25ClN2O6
Molecular Weight: 496.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2ccc(OC[C@@H]3CN(C)c4ccccc4O3)cc2Cl)cc1CC(=O)O
Standard InChI: InChI=1S/C26H25ClN2O6/c1-29-14-19(35-24-6-4-3-5-22(24)29)15-34-18-8-9-20(21(27)13-18)26(32)28-17-7-10-23(33-2)16(11-17)12-25(30)31/h3-11,13,19H,12,14-15H2,1-2H3,(H,28,32)(H,30,31)/t19-/m0/s1
Standard InChI Key: HMYLRZCRBNWSRN-IBGZPJMESA-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: 496.95 | Molecular Weight (Monoisotopic): 496.1401 | AlogP: 4.50 | #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: 3.51 | CX Basic pKa: 1.55 | CX LogP: 4.50 | CX LogD: 1.26 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: -0.93 |
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):