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MPC-3100

CAT: 0931-T21600-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T21600-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
958025-66-6
Target
Others, HSP
Related Pathways
Cytoskeletal Signaling, Others, Metabolism
Bioactivity
MPC-3100 is an orally bioavailable, synthetic, second-generation small-molecule inhibitor of Hsp90 with significant antitumor activity [1].
Smiles
C(CC1CCN(C([C@H](C)O)=O)CC1)N2C=3C(N=C2SC=4C=C5C(=CC4Br)OCO5)=C(N)N=CN3
Molecular Formula
C22H25BrN6O4S
Molecular Weight
549.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mpc-3100

Hsp90 Inhibitor LAM-003A is an orally bioavailable, synthetic, second-generation small-molecule inhibitor of heat shock protein 90 (Hsp90) with potential antineoplastic activity. Hsp90 inhibitor LAM-003A selectively binds to Hsp90, thereby inhibiting its chaperone function and promoting the degradation of oncogenic signaling proteins involved in tumor cell proliferation and survival; this agent may inhibit the growth and survival of a wide variety of cancer cell types. Hsp90, a chaperone protein upregulated in a variety of tumor cells, regulates the folding, stability, and degradation of many oncogenic signaling proteins.

CAS Number958025-66-6
PubChem CID57336747
IUPAC Name(2S)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
Molecular FormulaC22H25BrN6O4S
Molecular Weight549.4
XLogP2.9
Topological Polar Surface Area154
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity719
SMILES
C[C@@H](C(=O)N1CCC(CC1)CCN2C3=NC=NC(=C3N=C2SC4=C(C=C5C(=C4)OCO5)Br)N)O
InChI
InChI=1S/C22H25BrN6O4S/c1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26)/t12-/m0/s1
InChIKey
CVBWTNHDKVVFMI-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of Mpc-3100
CAS: 958025-66-6
CID: 57336747
Formula: C22H25BrN6O4S
MW: 549.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass548.08414
Monoisotopic Mass548.08414
Topological Polar Surface Area154 Ų
Heavy Atom Count34
Formal Charge0
Complexity719
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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