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Sitravatinib

CAT: 0127-BUP15394-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15394-03Size:25 mg
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CAS Number
1123837-84-2
Synonyms
MG516, MGCD516
Purity
=98%
Smiles
COCCNCc1ccc(nc1)-c1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)c2s1

Chemical Information

Sitravatinib

Sitravatinib is under investigation in clinical trial NCT03680521 (Neoadjuvant Sitravatinib in Combination With Nivolumab in Patients With Clear Cell Renal Cell Carcinoma).

CAS Number1123837-84-2
PubChem CID25212148
IUPAC Name1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Molecular FormulaC33H29F2N5O4S
Molecular Weight629.7
XLogP5.2
Topological Polar Surface Area143
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count45
Formal Charge0
Complexity1000
SMILES
COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F
InChI
InChI=1S/C33H29F2N5O4S/c1-43-15-14-36-18-20-2-8-25(38-19-20)29-17-26-30(45-29)28(10-13-37-26)44-27-9-7-23(16-24(27)35)40-32(42)33(11-12-33)31(41)39-22-5-3-21(34)4-6-22/h2-10,13,16-17,19,36H,11-12,14-15,18H2,1H3,(H,39,41)(H,40,42)
InChIKey
WLAVZAAODLTUSW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sitravatinib
CAS: 1123837-84-2
CID: 25212148
Formula: C33H29F2N5O4S
MW: 629.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight629.7
XLogP35.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass629.19083192
Monoisotopic Mass629.19083192
Topological Polar Surface Area143 Ų
Heavy Atom Count45
Formal Charge0
Complexity1000
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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