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ID: ALA3286660
PubChem CID: 90680555
Max Phase: Preclinical
Molecular Formula: C19H18N6O
Molecular Weight: 346.39
Molecule Type: Small molecule
Associated Items:
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
Molfile:
RDKit 2D 26 29 0 0 0 0 0 0 0 0999 V2000 17.9793 -9.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6938 -8.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4082 -9.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -8.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8372 -9.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1227 -7.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2648 -8.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5110 -9.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9589 -8.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8348 -10.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5485 -10.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2640 -10.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2612 -9.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5471 -8.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3384 -9.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3743 -7.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1820 -7.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7337 -7.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4788 -6.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6673 -6.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1115 -7.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9789 -10.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0709 -11.2577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8781 -11.4282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2897 -10.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7367 -10.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 1 7 1 0 7 17 1 0 9 8 2 0 8 7 1 0 9 16 1 0 5 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 8 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 12 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 22 1 0 M END
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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 |
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: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
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 |
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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] |
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8. Sugimoto, Yukihiko Y and 7 more authors. 2004-03-19 A cluster of aromatic amino acids in the i2 loop plays a key role for Gs coupling in prostaglandin EP2 and EP3 receptors. [PMID:14699136] |
9. Jiang, Jianxiong J and 9 more authors. 2012-02-21 Small molecule antagonist reveals seizure-induced mediation of neuronal injury by prostaglandin E2 receptor subtype EP2. [PMID:22323596] |
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11. Ganesh, Thota T, Jiang, Jianxiong J, Shashidharamurthy, Rangaiah R and Dingledine, Ray R. 2013-07-11 Discovery and characterization of carbamothioylacrylamides as EP2 selective antagonists. [PMID:23914286] |
12. and Ganesh, Thota. 2014-06-12 Prostanoid receptor EP2 as a therapeutic target. [PMID:24279689] |
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