ZNM

3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

Created:	2021-05-11
Last modified:	2021-06-02

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1 entries where ZNM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	2
Bond Count	72
Aromatic Bond Count	16

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Chemical Component Summary
Name	3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
Systematic Name (OpenEye OEToolkits)	3-[(1~{R},3~{R})-1-[2,6-bis(fluoranyl)-4-[[1-(3-fluoranylpropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-bis(fluoranyl)propan-1-ol
Formula	C₂₇ H₃₁ F₅ N₄ O
Molecular Weight	522.553
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FCCCN1CC(C1)Nc1cc(F)c(c(F)c1)C1c2[NH]c3ccccc3c2CC(C)N1CC(F)(F)CO
SMILES	CACTVS	3.385	C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F
SMILES	OpenEye OEToolkits	2.0.7	CC1Cc2c3ccccc3[nH]c2C(N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F
Canonical SMILES	CACTVS	3.385	C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c4c(F)cc(NC5CN(CCCF)C5)cc4F
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(CO)(F)F)c4c(cc(cc4F)NC5CN(C5)CCCF)F
InChI	InChI	1.03	InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1
InChIKey	InChI	1.03	GQCXHIKRWBIQMD-AKJBCIBTSA-N

Drug Info: DrugBank

DrugBank ID	DB19125
Name	Giredestrant
Groups	investigational
Description	Giredestrant is under investigation in clinical trial NCT06065748 (A Study to Evaluate Efficacy and Safety of Giredestrant Compared With Fulvestrant (Plus a CDK4/6 Inhibitor), in Participants With Er-positive, Her2-negative Advanced Breast Cancer Resistant to Adjuvant Endocrine Therapy (Pionera Breast Cancer)).
Synonyms	(1r,3r)-1-(2,6-difluoro-4-((1-(3-fluoropropyl)-3-azetidinyl)amino)phenyl)-.beta.,.beta.-difluoro-1,3,4,9-tetrahydro-3-methyl-2h-pyrido(3,4-b)indole-2-propanol 2h-pyrido(3,4-b)indole-2-propanol, 1-(2,6-difluoro-4-((1-(3-fluoropropyl)-3-azetidinyl)amino)phenyl)-.beta.,.beta.-difluoro-1,3,4,9-tetrahydro-3-methyl-, (1r,3r)- 3-((1r,3r)-1-(2,6-difluoro-4-((1-(3-fluoropropyl)azetidin-3-yl)amino)phenyl)-3-methyl-1,3,4,9-tetrahydro-2h-pyrido(3,4-b)indol-2-yl)-2,2-difluoropropan-1-ol Giredestrant
Categories	Heterocyclic Compounds, Fused-Ring Indole Alkaloids Indoles Pyridines
CAS number	1953133-47-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Estrogen receptor	MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPA...	unknown	degradation

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