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ID: ALA378376
Max Phase: Preclinical
Molecular Formula: C23H26F3NO4S
Molecular Weight: 469.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
Standard InChI: InChI=1S/C23H26F3NO4S/c24-23(25,26)16-4-1-3-15(13-16)14-18(28)8-6-17-7-11-21(29)27(17)12-2-5-19-9-10-20(32-19)22(30)31/h1,3-4,9-10,13,17-18,28H,2,5-8,11-12,14H2,(H,30,31)/t17-,18+/m0/s1
Standard InChI Key: JYZXGURJKNAFPT-ZWKOTPCHSA-N
Associated Targets(Human)
PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)
Associated Targets(non-human)
Ptger2 Prostanoid EP2 receptor (114 Activities)
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Ptger4 Prostanoid EP4 receptor (173 Activities)
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Rattus norvegicus (775804 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: 469.52 | Molecular Weight (Monoisotopic): 469.1535 | AlogP: 4.77 | #Rotatable Bonds: 10 |
| Polar Surface Area: 77.84 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.34 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.60 |
References
| 1. Cameron KO, Lefker BA, Chu-Moyer MY, Crawford DT, Jardine PD, DeNinno SL, Gilbert S, Grasser WA, Ke H, Lu B, Owen TA, Paralkar VM, Qi H, Scott DO, Thompson DD, Tjoa CM, Zawistoski MP.. (2006) Discovery of highly selective EP4 receptor agonists that stimulate new bone formation and restore bone mass in ovariectomized rats., 16 (7): [PMID:16442794] [10.1016/j.bmcl.2006.01.018] |
| 2. Allen JG, Fotsch C, Babij P.. (2010) Emerging targets in osteoporosis disease modification., 53 (11): [PMID:20218623] [10.1021/jm9018756] |
| 3. Wu X, Yang X, Liang Q, Xue X, Huang J, Wang J, Xu Y, Tong R, Liu M, Zhou Q, Shi J.. (2021) Drugs for the treatment of glaucoma: Targets, structure-activity relationships and clinical research., 226 [PMID:34536672] [10.1016/j.ejmech.2021.113842] |
Source
Source(1):