TB-11

CAT: 0013-GTR19240524-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19240524-02Size:50 mg

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Description

TB-11 is a potent small molecule inhibitor of Cathepsin D (IC50 = 0.126 nM), with additional activity against Cathepsin E and BACE1. It is widely used in oncology research to study protease function in cancer cell proliferation and tumor progression in both cellular and animal models.

CAS Number

1415033-93-0

Field of Research

Neuroscience

Smiles

C ([C@@H] (CC1=CC=CC=C1) N (C ([C@@H] (NC ([C@@H] (NC (C[C@@H] ([C@H] (CC2=CC=CC=C2) NC ([C@@H] (N (C ([C@@H] (NC (OC (C) (C) C) =O) [C@H] (C) C) =O) C) CCC (N) =O) =O) O) =O) CC (C) C) =O) C) =O) C) (=O) N3[C@H] (C (OC) =O) CCC3

Molecular Formula

C52H78N8O12

Molecular Weight

1007.22

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

CAS Number	1415033-93-0
PubChem CID	71453881
IUPAC Name	methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Molecular Formula	C52H78N8O12
Molecular Weight	1007.2
XLogP	4
Topological Polar Surface Area	276
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	28
Heavy Atom Count	72
Formal Charge	0
Complexity	1850

SMILES

C[C@@H](C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C52H78N8O12/c1-31(2)27-37(45(64)54-33(5)47(66)59(10)40(29-35-21-16-13-17-22-35)48(67)60-26-18-23-39(60)50(69)71-11)55-43(63)30-41(61)36(28-34-19-14-12-15-20-34)56-46(65)38(24-25-42(53)62)58(9)49(68)44(32(3)4)57-51(70)72-52(6,7)8/h12-17,19-22,31-33,36-41,44,61H,18,23-30H2,1-11H3,(H2,53,62)(H,54,64)(H,55,63)(H,56,65)(H,57,70)/t33-,36-,37-,38-,39-,40+,41-,44-/m0/s1

InChIKey

OCAGLXMEXWSQMK-BDSVAIAXSA-N

Chemical Structure

2D Structure

CAS: 1415033-93-0

CID: 71453881

Formula: C52H78N8O12

MW: 1007.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1007.2
XLogP3	4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	28
Exact Mass	1006.57391995
Monoisotopic Mass	1006.57391995
Topological Polar Surface Area	276 Å²
Heavy Atom Count	72
Formal Charge	0
Complexity	1850
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
HY-164958	TB-11
E61H01302-1	TB-16&TB-38
E61H01303-0.1	TB-16&TB-38 & ESAT
B7214-50	TB 21007
T9901A-1577-01	TB-006
HY-103510	TB-21007
P8682	PEBB-TB
RRSP145-E	TB Differentiator
A2536-1000000	TB Dry
HY-164956	TB-9

TB-11

Chemical Information

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