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Onalespib (AT13387)

CAT: 1568-C16153-01Size: 10 mgDry Ice: YesHazardous: No
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CAT#:1568-C16153-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
912999-49-6
SKU
C16153-10mg
Target
HSP (HSP90)
Applications
Cytoskeletal Signaling
Smiles
CC (C) C1=CC (=C (C=C1O) O) C (=O) N2CC3=C (C2) C=C (C=C3) CN4CCN (CC4) C
Molecular Formula
C24H31N3O3
Additionnal Information
Onalespib (AT13387) is a selective potent Hsp90 inhibitor with IC50 of 18 nM in A375 cells, displays a long duration of anti-tumor activity. Phase 2.
Storage Conditions
2 years -80 in solvent

Chemical Information

Onalespib

Onalespib is a member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. It has a role as an antineoplastic agent and a Hsp90 inhibitor. It is a tertiary carboxamide, a member of benzamides, a member of isoindoles, a member of resorcinols and a N-alkylpiperazine.

CAS Number912999-49-6
PubChem CID11955716
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
Molecular FormulaC24H31N3O3
Molecular Weight409.5
XLogP3.1
Topological Polar Surface Area67.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity592
SMILES
CC(C)C1=CC(=C(C=C1O)O)C(=O)N2CC3=C(C2)C=C(C=C3)CN4CCN(CC4)C
InChI
InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
InChIKey
IFRGXKKQHBVPCQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Onalespib
CAS: 912999-49-6
CID: 11955716
Formula: C24H31N3O3
MW: 409.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass409.23654186
Monoisotopic Mass409.23654186
Topological Polar Surface Area67.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity592
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
S1163-50mgOnalespib (AT13387)
A11062-500Onalespib (AT13387) 500mg
A11062-25Onalespib (AT13387) 25mg
A11062-1Onalespib (AT13387) 1mg
T6284-01Onalespib
A4056-5AT13387
HY-113916Onalespib (lactate)
T28236-01Onalespib lactate

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