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ID: ALA1929534
Max Phase: Preclinical
Molecular Formula: C19H24FNO5S
Molecular Weight: 397.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(F)c1
Standard InChI: InChI=1S/C19H24FNO5S/c20-15-4-1-3-14(11-15)12-17(22)7-6-16-13-26-19(25)21(16)8-10-27-9-2-5-18(23)24/h1,3-4,6-7,11,16-17,22H,2,5,8-10,12-13H2,(H,23,24)/b7-6+/t16-,17+/m0/s1
Standard InChI Key: YZMIJJQYZQSGDI-YMPXZSTISA-N
Associated Targets(non-human)
Prostanoid EP2 receptor 304 Activities
Prostanoid EP3 receptor 495 Activities
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Prostanoid EP4 receptor 338 Activities
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Prostanoid EP4 receptor 173 Activities
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Prostanoid EP1 receptor 301 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: 397.47 | Molecular Weight (Monoisotopic): 397.1359 | AlogP: 2.70 | #Rotatable Bonds: 11 |
| Polar Surface Area: 87.07 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.08 | CX Basic pKa: | CX LogP: 2.67 | CX LogD: -0.44 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -0.12 |
References
| 1. Kambe T, Maruyama T, Nagase T, Ogawa S, Minamoto C, Sakata K, Maruyama T, Nakai H, Toda M.. (2012) Synthesis and evaluation of novel modified γ-lactam prostanoids as EP4 subtype-selective agonists., 20 (2): [PMID:22204740] [10.1016/j.bmc.2011.12.009] |
Source
Source(1):