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ID: ALA3286660
Max Phase: Preclinical
Molecular Formula: C19H18N6O
Molecular Weight: 346.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2ccccc2n1CCNC(=O)c1ccc(-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C19H18N6O/c1-13-12-16-4-2-3-5-17(16)25(13)11-10-20-19(26)15-8-6-14(7-9-15)18-21-23-24-22-18/h2-9,12H,10-11H2,1H3,(H,20,26)(H,21,22,23,24)
Standard InChI Key: NSBLUZNHTPDUIL-UHFFFAOYSA-N
Associated Targets(Human)
PTGER2 Tclin Prostanoid EP2 receptor (1730 Activities)
PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)
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PTGDR Tclin Prostanoid DP receptor (1356 Activities)
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PTGIR Tclin Prostanoid IP receptor (1280 Activities)
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Liver microsome (8277 Activities)
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Associated Targets(non-human)
C6 (2371 Activities)
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Liver (8163 Activities)
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Mus musculus (284745 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: 346.39 | Molecular Weight (Monoisotopic): 346.1542 | AlogP: 2.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.49 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.25 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 1.05 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -2.09 |
References
| 1. Ganesh T, Jiang J, Dingledine R.. (2014) Development of second generation EP2 antagonists with high selectivity., 82 [PMID:24937185] [10.1016/j.ejmech.2014.05.076] |
| 2. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R.. (2022) Structural modification aimed for improving solubility of lead compounds in early phase drug discovery., 56 [PMID:35033884] [10.1016/j.bmc.2022.116614] |
| 3. Sluter MN, Hou R, Li L, Yasmen N, Yu Y, Liu J, Jiang J.. (2021) EP2 Antagonists (2011-2021): A Decade's Journey from Discovery to Therapeutics., 64 (16.0): [PMID:34352171] [10.1021/acs.jmedchem.1c00816] |
Source
Source(1):