CB3

10-PROPARGYL-5,8-DIDEAZAFOLIC ACID

Created:	1999-07-08
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	17

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Chemical Component Summary
Name	10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]pentanedioic acid
Formula	C₂₄ H₂₃ N₅ O₆
Molecular Weight	477.469
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(=O)c1ccc(cc1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O)O
SMILES	CACTVS	3.341	NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2N1
SMILES	OpenEye OEToolkits	1.5.0	C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.341	NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
InChIKey	InChI	1.03	LTKHPMDRMUCUEB-IBGZPJMESA-N

Drug Info: DrugBank

DrugBank ID	DB03541
Name	10-Propargyl-5,8-Dideazafolic Acid
Groups	experimental
Synonyms	10-Propargyl-5,8-Dideazafolic Acid

Drug Targets

Name	Target Sequence	Pharmacological Action
Ribosyldihydronicotinamide dehydrogenase [quinone]	MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPR...	unknown
Thymidylate synthase	MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDR...	unknown
Putative dehydrogenase/reductase SDR family member 4-like 2	MHKARLRGHCARAGKSVRLASSGMTRRDPLTNKVALVTASTDWIGFAVAQ...	unknown
Thymidylate synthase	MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTK...	unknown
Thymidylate synthase	MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRC...	unknown
Thymidylate synthase	MVNAEEQQYLNLVQYIINHGEDRPDRTGTGTLSVFAPSPLKFSLRNKTFP...	unknown
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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