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Entrectinib

CAT: 0127-BUP13102-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13102-05Size:100 mg
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CAS Number
1108743-60-7
Synonyms
RXDX-101, NMS-E628
Purity
=98%
Smiles
N(C(=O)C1=C(NC2CCOCC2)C=C(C=C1)N3CCN(C)CC3)C=4C=5C(NN4)=CC=C(CC6=CC(F)=CC(F)=C6)C5

Chemical Information

Entrectinib

Entrectinib is a member of the class of indazoles that is 1H-indazole substituted by [4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzoyl]amino and 3,5-difluorobenzyl groups at positions 3 and 5, respectively. It is a potent inhibitor of TRKA, TRKB, TRKC, ROS1, and ALK (IC50 values of 0.1 to 1.7 nM), and used for the treatment of NTRK, ROS1 and ALK gene fusion-positive solid tumours. It has a role as an antibacterial agent, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an apoptosis inducer. It is a secondary carboxamide, a member of benzamides, a difluorobenzene, a member of indazoles, a N-methylpiperazine, a member of oxanes and a secondary amino compound.

CAS Number1108743-60-7
PubChem CID25141092
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
Molecular FormulaC31H34F2N6O2
Molecular Weight560.6
XLogP5.7
Topological Polar Surface Area85.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity846
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6
InChI
InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
InChIKey
HAYYBYPASCDWEQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Entrectinib
CAS: 1108743-60-7
CID: 25141092
Formula: C31H34F2N6O2
MW: 560.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight560.6
XLogP35.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass560.27113067
Monoisotopic Mass560.27113067
Topological Polar Surface Area85.5 Ų
Heavy Atom Count41
Formal Charge0
Complexity846
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
S7998-5mgEntrectinib

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