1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

2.1.2 InChI

InChI=1S/C47H53ClN8O8S/c1-47(2)14-12-33(39(27-47)31-4-6-34(48)7-5-31)29-53-17-19-54(20-18-53)35-8-10-38(41(25-35)55-16-3-21-64-46-43(55)24-32-13-15-49-44(32)51-46)45(57)52-65(60,61)37-9-11-40(42(26-37)56(58)59)50-28-36-30-62-22-23-63-36/h4-11,13,15,24-26,36,50H,3,12,14,16-23,27-30H2,1-2H3,(H,49,51)(H,52,57)/t36-/m0/s1

2.1.3 InChI Key

AICNKYZLGPRISR-BHVANESWSA-N

2.2 Other Identifiers

2.2.1 UNII

AN58D9Y7YZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Nexatoclax [inn]

2. An58d9y7yz

3. Schembl22077386

4. Schembl30361454

5. Schembl30361596

6. Lp118

7. 2290611-27-5

8. Benzamide, 4-(4-((2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl)methyl)-1-piperazinyl)-2-(3,4-dihydro-2h-pyrrolo(3',2':5,6)pyrido(2,3-b)(1,4)oxazepin-1(7h)-yl)-n-((4-(((2s)-1,4-dioxan-2-ylmethyl)amino)-3-nitrophenyl)sulfonyl)-

2.4 Create Date

2020-06-27

3 Chemical and Physical Properties

Molecular Formula	C₄₇H₅₃ClN₈O₈S
Molecular Weight	925.5 g/mol
XLogP3	7.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	11
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	196
Heavy Atom Count	65
Formal Charge	0
Complexity	1780
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Nexatoclax

Nexatoclax

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