Venetoclax

C₄₅H₅₀ClN₇O₇SCAS 1257044-40-8868.45 g/mol

Open in Covalent MOL file

Alkene Amide Aryl halide Ether Nitro Secondary amine Sulfonamide Tertiary amine

Properties

Molecular formula: C₄₅H₅₀ClN₇O₇S
Molar mass: 868.45 g/mol
Exact mass: 867.3181 Da
logP: 8.66Crippen estimate
Polar surface area: 172.0 Å²
H-bond donors / acceptors: 3 / 11
Rotatable bonds: 13

Hazards

Danger

H302 Harmful if swallowed93.3% of notifiers
H315 Causes skin irritation91.7% of notifiers
H317 May cause an allergic skin reaction90% of notifiers
H319 Causes serious eye irritation93.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled88.3% of notifiers
H335 May cause respiratory irritation91.7% of notifiers
H341 Suspected of causing genetic defects90% of notifiers
H361 Suspected of damaging fertility or the unborn child93.3% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure91.7% of notifiers
H413 May cause long lasting harmful effects to aquatic life88.3% of notifiers

Aggregated from 60 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

1257044-40-8

SMILES

CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C

InChIKey

LQBVNQSMGBZMKD-UHFFFAOYSA-N

InChI

InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C45H51ClN7O7S 868.3254

[M + Na]+

[M + Na]+ Calcd for C45H50ClN7NaO7S 890.3073

[M − H]−

[M − H]− Calcd for C45H49ClN7O7S 866.3108

Elemental analysis

Anal. Calcd for C45H50ClN7O7S: C, 62.24; H, 5.80; N, 11.29; S, 3.69.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

Abt 199
Benzamide, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-
4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-N-[[3-nitro-4-[[(tetrahydro-2H-pyran-4-yl)methyl]amino]phenyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
GDC 0199
Venclexta
Venclyxto
RG 7601
RG7601
RG-7601

Work with Venetoclax

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid1235865-77-645 % similar Navitoclax923564-51-641 % similar Abt-737852808-04-937 % similar 3-Nitro-4-(((tetrahydro-2H-pyran-4-yl) methyl)amino) benzene sulfonamide1228779-96-134 % similar 1-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazine1228780-72-032 % similar 1-((4'-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazine dihydrochloride1628047-87-932 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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