PD123319   

GtoPdb Ligand ID: 597

Synonyms: PD 123319 | PD-123319
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 78.67
Molecular weight 508.25
XLogP 4.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N(C)C
Isomeric SMILES OC(=O)[C@@H]1Cc2c(CN1C(=O)C(c1ccccc1)c1ccccc1)ncn2Cc1ccc(c(c1)C)N(C)C
InChI InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1
InChI Key YSTVFDAKLDMYCR-NDEPHWFRSA-N
References
1. Cavanaugh DJ, Lee H, Lo L, Shields SD, Zylka MJ, Basbaum AI, Anderson DJ. (2009)
Distinct subsets of unmyelinated primary sensory fibers mediate behavioral responses to noxious thermal and mechanical stimuli.
Proc. Natl. Acad. Sci. U.S.A., 106 (22): 9075-80. [PMID:19451647]
2. Davenport AP, Alexander SP, Sharman JL, Pawson AJ, Benson HE, Monaghan AE, Liew WC, Mpamhanga CP, Bonner TI, Neubig RR et al.. (2013)
International Union of Basic and Clinical Pharmacology. LXXXVIII. G protein-coupled receptor list: recommendations for new pairings with cognate ligands.
Pharmacol. Rev., 65 (3): 967-86. [PMID:23686350]
3. de Gasparo M, Whitebread S, Bottari SP, Levens NR. (1994)
Heterogeneity of angiotensin receptor subtypes.  In  Medicinal Chemistry of the Renin-Angiotensin System.
Edited by Timmermanns PBMWM, Wexler RR (Elsevier) 269-294. [ISBN:0444820531]
4. Dudley DT, Panek RL, Major TC, Lu GH, Bruns RF, Klinkefus BA, Hodges JC, Weishaar RE. (1990)
Subclasses of angiotensin II binding sites and their functional significance.
Mol. Pharmacol., 38 (3): 370-7. [PMID:2402226]
5. Lautner RQ, Villela DC, Fraga-Silva RA, Silva N, Verano-Braga T, Costa-Fraga F, Jankowski J, Jankowski V, Sousa F, Alzamora A et al.. (2013)
Discovery and characterization of alamandine: a novel component of the Renin-Angiotensin system.
Circ. Res., 112 (8): 1104-11. [PMID:23446738]
6. Solinski HJ, Gudermann T, Breit A. (2014)
Pharmacology and signaling of MAS-related G protein-coupled receptors.
Pharmacol. Rev., 66 (3): 570-97. [PMID:24867890]
7. Wiest SA, Rampersaud A, Zimmerman K, Steinberg MI. (1991)
Characterization of distinct angiotensin II binding sites in rat adrenal gland and bovine cerebellum using selective nonpeptide antagonists.
J. Cardiovasc. Pharmacol., 17 (2): 177-84. [PMID:1709220]