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ID: ALA5189703
Max Phase: Preclinical
Molecular Formula: C25H22F3NO4S
Molecular Weight: 489.52
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)c1c(Cc2cccc(C(F)(F)F)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C25H22F3NO4S/c1-14(16-5-7-17(8-6-16)24(31)32)29-23(30)22-19-9-10-33-13-21(19)34-20(22)12-15-3-2-4-18(11-15)25(26,27)28/h2-8,11,14H,9-10,12-13H2,1H3,(H,29,30)(H,31,32)/t14-/m0/s1
Standard InChI Key: AZQWPLHVNKYOAS-AWEZNQCLSA-N
Associated Targets(Human)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)
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PTGER1 Tclin Prostanoid EP1 receptor (1696 Activities)
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PTGER2 Tclin Prostanoid EP2 receptor (1730 Activities)
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PTGER3 Tclin Prostanoid EP3 receptor (1985 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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HEK293 (82097 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Associated Targets(non-human)
EMT6 (738 Activities)
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3LL cell line (138 Activities)
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Ptger4 Prostanoid EP4 receptor (338 Activities)
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CT26 (928 Activities)
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Panc02 (118 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 489.52 | Molecular Weight (Monoisotopic): 489.1222 | AlogP: 5.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 5.78 | CX LogD: 2.66 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -1.14 |
References
| 1. Wang W, He J, Yang J, Zhang C, Cheng Z, Zhang Y, Zhang Q, Wang P, Tang S, Wang X, Liu M, Lu W, Zhang HK.. (2022) Scaffold Hopping Strategy to Identify Prostanoid EP4 Receptor Antagonists for Cancer Immunotherapy., 65 (11.0): [PMID:35640059] [10.1021/acs.jmedchem.2c00448] |
Source
Source(1):