4BM

N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

Created:	2008-10-13
Last modified:	2011-06-04

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5 entries where 4BM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	12

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Chemical Component Summary
Name	N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
Systematic Name (OpenEye OEToolkits)	N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]benzamide
Formula	C₁₆ H₁₄ F₃ I N₂ O₄
Molecular Weight	482.193
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F
SMILES	CACTVS	3.341	OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O
Canonical SMILES	CACTVS	3.341	OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOC[C@@H](CO)O
InChI	InChI	1.03	InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
InChIKey	InChI	1.03	SUDAHWBOROXANE-SECBINFHSA-N

Drug Info: DrugBank

DrugBank ID	DB07101
Name	Mirdametinib
Groups	investigational
Description	PD-0325901 has been used in trials studying the treatment and basic science of Melanoma, Solid Tumour, Solid Tumors, Advanced Cancer, and Breast Neoplasms, among others.
Synonyms	PD 0325901 N-[(2R)-2,3 Dihydroxypropoxy]-3,4 Difluro-2 -[(2-Fluoro-4-Iodophenyl)Amino] Benzamide Mirdametinib PD0325901 Benzamide, N-((2R)-2,3-dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)- PD-0325901
Categories	Acids, Carbocyclic Amides Amines Aniline Compounds Benzene Derivatives Benzoates
CAS number	391210-10-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dual specificity mitogen-activated protein kinase kinase 1	MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRL...	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