DF1

(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL

Created:	2005-05-09
Last modified:	2011-06-04

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1 entries where DF1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	1
Bond Count	49
Aromatic Bond Count	24

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Chemical Component Summary
Name	(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL
Systematic Name (OpenEye OEToolkits)	(2R)-1-[(5,6-diphenyl-7H-pyrrolo[3,2-e]pyrimidin-4-yl)amino]propan-2-ol
Formula	C₂₁ H₂₀ N₄ O
Molecular Weight	344.41
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c3c(c(nc1)NCC(O)C)c(c(c2ccccc2)n3)c4ccccc4
SMILES	CACTVS	3.341	C[CH](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
SMILES	OpenEye OEToolkits	1.5.0	CC(CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4ccccc4)O
Canonical SMILES	CACTVS	3.341	C[C@@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4ccccc4)O
InChI	InChI	1.03	InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKey	InChI	1.03	VBASHTSSQNDDAS-CQSZACIVSA-N

Drug Info: DrugBank

DrugBank ID	DB07647
Name	(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL
Groups	experimental
Synonyms	(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Serine/threonine-protein kinase Chk1	MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPE...	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