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Alectinib (CH5424802) 500mg

CAT: 0628-A11134-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A11134-500Size:500 mg
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CAS Number
1256580-46-7

Chemical Information

Alectinib

Alectinib is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a nitrile, a member of piperidines, an organic heterotetracyclic compound, a member of morpholines and an aromatic ketone. It is a conjugate base of an alectinib(1+).

CAS Number1256580-46-7
PubChem CID49806720
IUPAC Name9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
Molecular FormulaC30H34N4O2
Molecular Weight482.6
XLogP5.2
Topological Polar Surface Area72.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count36
Formal Charge0
Complexity867
SMILES
CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C
InChI
InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
InChIKey
KDGFLJKFZUIJMX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Alectinib
CAS: 1256580-46-7
CID: 49806720
Formula: C30H34N4O2
MW: 482.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.6
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass482.26817634
Monoisotopic Mass482.26817634
Topological Polar Surface Area72.4 Ų
Heavy Atom Count36
Formal Charge0
Complexity867
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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