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ID: ALA425167
Max Phase: Preclinical
Molecular Formula: C24H27NO5
Molecular Weight: 409.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(C(=O)n2c(C)c(CCC(=O)O)c3cc(OC)ccc32)cc1
Standard InChI: InChI=1S/C24H27NO5/c1-4-5-14-30-18-8-6-17(7-9-18)24(28)25-16(2)20(11-13-23(26)27)21-15-19(29-3)10-12-22(21)25/h6-10,12,15H,4-5,11,13-14H2,1-3H3,(H,26,27)
Standard InChI Key: UXCQDNMQHAPVFF-UHFFFAOYSA-N
Associated Targets(non-human)
Prostanoid EP4 receptor 338 Activities
Prostanoid DP receptor 209 Activities
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Prostanoid EP1 receptor 301 Activities
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Prostanoid EP2 receptor 304 Activities
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Prostanoid EP3 receptor 495 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 409.48 | Molecular Weight (Monoisotopic): 409.1889 | AlogP: 4.84 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 1.33 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.48 |
References
| 1. Torisu K, Kobayashi K, Iwahashi M, Egashira H, Nakai Y, Okada Y, Nanbu F, Ohuchida S, Nakai H, Toda M.. (2004) Discovery of new chemical leads for prostaglandin D2 receptor antagonists., 14 (17): [PMID:15357992] [10.1016/j.bmcl.2004.06.006] |
Source
Source(1):