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TP0597850

CAT: 0931-T74714-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T74714-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2642181-22-2
Target
MMP, Others
Related Pathways
Proteases/Proteasome, Others
Bioactivity
TP0597850, a selective MMP2 inhibitor with an IC50 value of 0.22 nM, demonstrates a prolonged dissociation half-life from MMP2 (t1/2 = 265 minutes) [1].
Smiles
CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)C(N)=O)cc1)C(O)=O)C(=O)N(C)[C@@H](CCC(O)=O)C(=O)NCCCCC(N)=O
Molecular Formula
C41H57N9O13S
Molecular Weight
916.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 166451148
CAS Number2642181-22-2
PubChem CID166451148
IUPAC Name(2R)-5-[(2S,4S)-4-amino-2-[[(2S)-1-[[(2S)-1-[(5-amino-5-oxopentyl)amino]-4-carboxy-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[4-[(4-carbamoylbenzoyl)amino]phenyl]sulfonylamino]-5-oxopentanoic acid
Molecular FormulaC41H57N9O13S
Molecular Weight916.0
XLogP-3.6
Topological Polar Surface Area369
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count25
Heavy Atom Count64
Formal Charge0
Complexity1790
SMILES
CC(C)C[C@@H](C(=O)N(C)[C@@H](CCC(=O)O)C(=O)NCCCCC(=O)N)NC(=O)[C@@H]1C[C@@H](CN1C(=O)CC[C@H](C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)N)N
InChI
InChI=1S/C41H57N9O13S/c1-23(2)20-30(40(59)49(3)31(16-18-35(53)54)38(57)45-19-5-4-6-33(43)51)47-39(58)32-21-26(42)22-50(32)34(52)17-15-29(41(60)61)48-64(62,63)28-13-11-27(12-14-28)46-37(56)25-9-7-24(8-10-25)36(44)55/h7-14,23,26,29-32,48H,4-6,15-22,42H2,1-3H3,(H2,43,51)(H2,44,55)(H,45,57)(H,46,56)(H,47,58)(H,53,54)(H,60,61)/t26-,29+,30-,31-,32-/m0/s1
InChIKey
XGGNDAOPHPLHFW-PVNIVXITSA-N
Chemical Structure
2D Structure
2D structure of CID 166451148
CAS: 2642181-22-2
CID: 166451148
Formula: C41H57N9O13S
MW: 916.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight916.0
XLogP3-3.6
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count25
Exact Mass915.37965408
Monoisotopic Mass915.37965408
Topological Polar Surface Area369 Ų
Heavy Atom Count64
Formal Charge0
Complexity1790
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
GTR19221001TP0597850

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