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Hesperadin 100mg

CAT: 0628-A10448-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A10448-100Size:100 mg
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CAS Number
422513-13-1

Chemical Information

Hesperadin

Hesperadin is an oxindole that is indolin-2-one which is substituted at position 5 by an (ethylsulfonyl)nitrilo group and at position 2 by a methylidene group, which is itself substituted by a phenyl group and a [4-(piperidin-1-ylmethyl)phenyl]amino group. An Aurora B kinase inhibitor, it is used to inhibit chromosome alignment and segregation. It has a role as an Aurora kinase inhibitor. It is a member of piperidines, a sulfonamide, a member of oxindoles, an enamine and a tertiary amino compound.

CAS Number422513-13-1
PubChem CID135421442
IUPAC NameN-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]ethanesulfonamide
Molecular FormulaC29H32N4O3S
Molecular Weight516.7
XLogP5.2
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity855
SMILES
CCS(=O)(=O)NC1=CC2=C(C=C1)NC(=C2C(=NC3=CC=C(C=C3)CN4CCCCC4)C5=CC=CC=C5)O
InChI
InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,31-32,34H,2,4,7-8,17-18,20H2,1H3
InChIKey
HYHIYZMIFPJROG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hesperadin
CAS: 422513-13-1
CID: 135421442
Formula: C29H32N4O3S
MW: 516.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.7
XLogP35.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass516.21951207
Monoisotopic Mass516.21951207
Topological Polar Surface Area106 Ų
Heavy Atom Count37
Formal Charge0
Complexity855
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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