B39

[(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate

Created:	2009-04-17
Last modified:	2024-09-27

Find Related PDB Entry
2 entries where B39 is covalently linked to polymer or other heterogen groups

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	56
Chiral Atom Count	4
Bond Count	60
Aromatic Bond Count	16

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate
Systematic Name (OpenEye OEToolkits)	[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxy-cyclopentyl]methyl sulfamate
Formula	C₂₁ H₂₅ N₅ O₄ S
Molecular Weight	443.519
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(OCC5CC(n2c1ncnc(c1cc2)NC4c3ccccc3CC4)CC5O)N
SMILES	CACTVS	3.341	N[S](=O)(=O)OC[CH]1C[CH](C[CH]1O)n2ccc3c(N[CH]4CCc5ccccc45)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)CCC2Nc3c4ccn(c4ncn3)C5CC(C(C5)O)COS(=O)(=O)N
Canonical SMILES	CACTVS	3.341	N[S](=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n2ccc3c(N[C@H]4CCc5ccccc45)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)CC[C@@H]2Nc3c4ccn(c4ncn3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
InChIKey	InChI	1.03	MPUQHZXIXSTTDU-QXGSTGNESA-N

Drug Info: DrugBank

DrugBank ID	DB11759
Name	Pevonedistat
Groups	investigational
Description	Pevonedistat has been used in trials studying the treatment of Lymphoma, Solid Tumors, Multiple Myeloma, Hodgkin Lymphoma, and Metastatic Melanoma, among others.
Synonyms	Pevonedistat Hydrochloride Pevonedistat
Categories	Cycloparaffins Enzyme Inhibitors
CAS number	905579-51-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
NEDD8-activating enzyme E1 catalytic subunit	MADGEEPEKKRRRIEELLAEKMAVDGGCGDTGDWEGRWNHVKKFLERSGP...	unknown	modulator
Ubiquitin-like protein NEDD8	MLIKVKTLTGKEIEIDIEPTDKVERIKERVEEKEGIPPQQQRLIYSGKQM...	unknown	inhibitor
NEDD8-activating enzyme E1 regulatory subunit	MAQLGKLLKEQKYDRQLRLWGDHGQEALESAHVCLINATATGTEILKNLV...	unknown	modulator

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