TP0556351

CAT: 0931-T74632-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T74632-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2787582-17-4

Target

MMP

Related Pathways

Proteases/Proteasome

Bioactivity

TP0556351, a potent and selective inhibitor of matrix metalloproteinase-2 (MMP2), exhibits significant efficacy with an IC50 of 0.2 nM and demonstrates the capability to decrease collagen accumulation in a Bleomycin-induced pulmonary fibrosis mouse model. This compound shows promise as a research tool for idiopathic pulmonary fibrosis (IPF) [1].

Molecular Formula

C50H70N10O16

Molecular Weight

1067.15

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

74Rnn4L7X5

CAS Number	2787582-17-4
PubChem CID	163410393
IUPAC Name	(4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[5-[[4-(4-carbamoylphenoxy)benzoyl]amino]pentanoylamino]-5-oxopentanoic acid
Molecular Formula	C50H70N10O16
Molecular Weight	1067.1
XLogP	-3.7
Topological Polar Surface Area	419
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	33
Heavy Atom Count	76
Formal Charge	0
Complexity	2040

SMILES

CC(C)C[C@@H](C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(=O)N)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)C(=O)N

InChI

InChI=1S/C50H70N10O16/c1-28(2)25-37(49(74)59(3)38(18-20-42(65)66)50(75)60-24-6-7-31(60)26-39(52)61)58-47(72)35(21-22-51)56-48(73)36(27-43(67)68)57-46(71)34(17-19-41(63)64)55-40(62)8-4-5-23-54-45(70)30-11-15-33(16-12-30)76-32-13-9-29(10-14-32)44(53)69/h9-16,28,31,34-38H,4-8,17-27,51H2,1-3H3,(H2,52,61)(H2,53,69)(H,54,70)(H,55,62)(H,56,73)(H,57,71)(H,58,72)(H,63,64)(H,65,66)(H,67,68)/t31-,34-,35-,36-,37-,38-/m0/s1

InChIKey

FVDPKGPPYGTKTO-DLXWRWKMSA-N

Chemical Structure

2D Structure

CAS: 2787582-17-4

CID: 163410393

Formula: C50H70N10O16

MW: 1067.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1067.1
XLogP3	-3.7
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	33
Exact Mass	1066.49712618
Monoisotopic Mass	1066.49712618
Topological Polar Surface Area	419 Å²
Heavy Atom Count	76
Formal Charge	0
Complexity	2040
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
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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TP0556351

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