TP0628103 TFA

CAT: 0013-GTR19263475-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19263475-02Size:10 mg

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Description

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.

CAS Number

2865106-78-9

Field of Research

Immunology & Inflammation, Protein Biochemistry

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

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

TP0628103 (Tfa)

CAS Number	2865106-78-9
PubChem CID	171989723
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 Formula	C53H68ClF6N11O13S
Molecular Weight	1248.7
Topological Polar Surface Area	380
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	25
Heavy Atom Count	85
Formal Charge	0
Complexity	2270

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

CAS: 2865106-78-9

CID: 171989723

Formula: C53H68ClF6N11O13S

MW: 1248.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1248.7
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	25
Exact Mass	1247.4311491
Monoisotopic Mass	1247.4311491
Topological Polar Surface Area	380 Å²
Heavy Atom Count	85
Formal Charge	0
Complexity	2270
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Alternative Products

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HY-161169	TP0628103
HY-161169A-01	TP0628103 (TFA)
T210971-01	TP0628103 TFA

TP0628103 TFA

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