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TP0628103 TFA

CAT: 0931-T210971-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T210971-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2865106-78-9
Target
MMP
Related Pathways
Proteases/Proteasome
Bioactivity
TP0628103 (Compound 18) TFA is a selective MMP-7 inhibitor with an IC50 value of 0.17 nM, playing a significant role in cancer and fibrosis.
Smiles
C(C(O)=O)(F)(F)F.S(N[C@@H](CCC(NCC(N[C@@H](CC=1C=CN=CC1)C(N[C@H](C(NC2=CC=C(C(=O)N3CCC(C(N[C@@H](C(=O)N4CC[C@H](N)C4)CCCCN)=O)CC3)C=C2)=O)[C@](C)(C)C)=O)=O)=O)C(O)=O)(=O)(=O)C5=CC(C(F)(F)F)=C(Cl)C=C5
Molecular Formula
C53H68ClF6N11O13S
Molecular Weight
1248.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

TP0628103 (Tfa)
CAS Number2865106-78-9
PubChem CID171989723
IUPAC Name(2S)-5-[[2-[[(2S)-1-[[(2S)-1-[4-[4-[[(2R)-6-amino-1-[(3S)-3-aminopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]piperidine-1-carbonyl]anilino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC53H68ClF6N11O13S
Molecular Weight1248.7
Topological Polar Surface Area380
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count25
Heavy Atom Count85
Formal Charge0
Complexity2270
SMILES
CC(C)(C)[C@@H](C(=O)NC1=CC=C(C=C1)C(=O)N2CCC(CC2)C(=O)N[C@H](CCCCN)C(=O)N3CC[C@@H](C3)N)NC(=O)[C@H](CC4=CC=NC=C4)NC(=O)CNC(=O)CC[C@@H](C(=O)O)NS(=O)(=O)C5=CC(=C(C=C5)Cl)C(F)(F)F.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C51H67ClF3N11O11S.C2HF3O2/c1-50(2,3)43(46(71)60-34-9-7-32(8-10-34)47(72)65-23-17-31(18-24-65)44(69)62-38(6-4-5-20-56)48(73)66-25-19-33(57)29-66)63-45(70)40(26-30-15-21-58-22-16-30)61-42(68)28-59-41(67)14-13-39(49(74)75)64-78(76,77)35-11-12-37(52)36(27-35)51(53,54)55;3-2(4,5)1(6)7/h7-12,15-16,21-22,27,31,33,38-40,43,64H,4-6,13-14,17-20,23-26,28-29,56-57H2,1-3H3,(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H,63,70)(H,74,75);(H,6,7)/t33-,38+,39-,40-,43+;/m0./s1
InChIKey
PEHYRAQNIDNHJJ-YMEGFZGKSA-N
Chemical Structure
2D Structure
2D structure of TP0628103 (Tfa)
CAS: 2865106-78-9
CID: 171989723
Formula: C53H68ClF6N11O13S
MW: 1248.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1248.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count23
Rotatable Bond Count25
Exact Mass1247.4311491
Monoisotopic Mass1247.4311491
Topological Polar Surface Area380 Ų
Heavy Atom Count85
Formal Charge0
Complexity2270
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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HY-161169TP0628103
HY-161169A-01TP0628103 (TFA)
GTR19263475-01TP0628103 TFA

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