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Z52

CAT: 0013-GTR19273440-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19273440-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Z52 is an inhibitor of Ras protein and can be utilized in cancer research, including studies on pancreatic cancer.
CAS Number
3077480-59-9
Smiles
N#CC1 (CN) CCN (CC#CC=2C=NC (=C (C2) C3=C4C5=CC (=CC=C5N3CC) C=6N=C (SC6) CC (NC (=O) C7C8COCC78) C (=O) N9NC (C (=O) OCC (C) (C) C4) CCC9) C (OC) C) CC1
Molecular Formula
C50H61N9O6S
Molecular Weight
916.16
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[20-[5-[3-[4-(aminomethyl)-4-cyanopiperidin-1-yl]prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CAS Number3077480-59-9
PubChem CID178421056
IUPAC NameN-[20-[5-[3-[4-(aminomethyl)-4-cyanopiperidin-1-yl]prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
Molecular FormulaC50H61N9O6S
Molecular Weight916.1
XLogP3.5
Topological Polar Surface Area218
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count66
Formal Charge0
Complexity1880
SMILES
CCN1C2=C3C=C(C=C2)C4=CSC(=N4)CC(C(=O)N5CCCC(N5)C(=O)OCC(CC3=C1C6=C(N=CC(=C6)C#CCN7CCC(CC7)(CN)C#N)C(C)OC)(C)C)NC(=O)C8C9C8COC9
InChI
InChI=1S/C50H61N9O6S/c1-6-58-41-12-11-32-20-33(41)35(45(58)34-19-31(23-53-44(34)30(2)63-5)9-7-15-57-17-13-50(27-51,28-52)14-18-57)22-49(3,4)29-65-48(62)38-10-8-16-59(56-38)47(61)39(21-42-54-40(32)26-66-42)55-46(60)43-36-24-64-25-37(36)43/h11-12,19-20,23,26,30,36-39,43,56H,6,8,10,13-18,21-22,24-25,27,29,51H2,1-5H3,(H,55,60)
InChIKey
VCFXNCUOMGCYNO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[20-[5-[3-[4-(aminomethyl)-4-cyanopiperidin-1-yl]prop-1-ynyl]-2-(1-methoxyethyl)-3-pyridinyl]-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CAS: 3077480-59-9
CID: 178421056
Formula: C50H61N9O6S
MW: 916.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight916.1
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass915.44655187
Monoisotopic Mass915.44655187
Topological Polar Surface Area218 Ų
Heavy Atom Count66
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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