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Alectinib

CAT: 1568-C08838-1gSize: 1 gDry Ice: YesHazardous: No
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CAT#:1568-C08838-1gSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1256580-46-7
Synonyms
AF-802, RG-7853, CH5424802
Target
ALK
Applications
Protein Tyrosine Kinase
Smiles
CCC1=CC2=C (C=C1N3CCC (CC3) N4CCOCC4) C (C5=C (C2=O) C6=C (N5) C=C (C=C6) C#N) (C) C
Molecular Formula
C30H34N4O2
Additionnal Information
Alectinib is a potent ALK inhibitor with IC50 of 1.9 nM in cell-free assays, sensitive to L1196M mutation and higher selectivity for ALK than PF-02341066, NVP-TAE684 and PHA-E429.
Storage Conditions
2 years -80 in solvent

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
Loading 3D structure...
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

Alternative Products

CatalogName
abx183840-01Alectinib
TMID-0073-01Alectinib-d8
MBS3601052-01Alectinib hydrochloride
ENZ-CHM213-0200Alectinib . hydrochloride
HY-13011A-01Alectinib (Hydrochloride)
HY-13011S1Alectinib-d6

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