PF3

(2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMIDO)(PHENYL)PROPANOIC ACID

Created:	2003-12-12
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where PF3 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	25

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMIDO)(PHENYL)PROPANOIC ACID
Synonyms	PF-00356231; 3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIEN-2-YL]CARBONYL}AMINO)PROPANOIC ACID
Systematic Name (OpenEye OEToolkits)	(3R)-3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophen-2-yl]carbonylamino]propanoic acid
Formula	C₂₅ H₂₀ N₂ O₃ S
Molecular Weight	428.503
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CC(c1ccccc1)NC(=O)c4scc(c3ccc(c2ccncc2)cc3)c4
SMILES	CACTVS	3.341	OC(=O)C[CH](NC(=O)c1scc(c1)c2ccc(cc2)c3ccncc3)c4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4
Canonical SMILES	CACTVS	3.341	OC(=O)C[C@@H](NC(=O)c1scc(c1)c2ccc(cc2)c3ccncc3)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)[C@@H](CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4
InChI	InChI	1.03	InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
InChIKey	InChI	1.03	VMTJQZUZINLEKC-JOCHJYFZSA-N

Drug Info: DrugBank

DrugBank ID	DB03367
Name	PF-00356231
Groups	experimental
Synonyms	3-phenyl-3-({[4-(4-pyridin-4-ylphenyl)thien-2-yl]carbonyl}amino)propanoic acid PF-00356231 (3R)-3-Phenyl-3-[({4-[4-(4-pyridinyl)phenyl]-2-thienyl}carbonyl)amino]propanoic acid
CAS number	766536-21-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Macrophage metalloelastase	MKFLLILLLQATASGALPLNSSTSLEKNNVLFGERYLEKFYGLEINKLPV...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682