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TP0628103

CAT: 0931-T87556-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T87556-02Size:50 mg
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CAS Number
2865102-08-3
Target
MMP
Related Pathways
Proteases/Proteasome
Bioactivity
TP0628103 (compound 18) acts as a selective MMP-7 inhibitor, exhibiting a potent IC 50 value of 0.17 nM, which is crucial in the contexts of cancer and fibrosis [1].
Smiles
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
C51H67ClF3N11O11S
Molecular Weight
1134.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(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
CAS Number2865102-08-3
PubChem CID166109890
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
Molecular FormulaC51H67ClF3N11O11S
Molecular Weight1134.7
XLogP-0.2
Topological Polar Surface Area343
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count18
Rotatable Bond Count25
Heavy Atom Count78
Formal Charge0
Complexity2180
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
InChI
InChI=1S/C51H67ClF3N11O11S/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/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)/t33-,38+,39-,40-,43+/m0/s1
InChIKey
YQYRZEZDMHAWCC-AQCFQUHCSA-N
Chemical Structure
2D Structure
2D structure of (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
CAS: 2865102-08-3
CID: 166109890
Formula: C51H67ClF3N11O11S
MW: 1134.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1134.7
XLogP3-0.2
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count18
Rotatable Bond Count25
Exact Mass1133.4382853
Monoisotopic Mass1133.4382853
Topological Polar Surface Area343 Ų
Heavy Atom Count78
Formal Charge0
Complexity2180
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

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

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