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VD4162

CAT: 0013-GTR19234968-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234968-02Size:10 mg
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Description
VD4162 (Compound 8b) is a potent macrocyclic serine protease inhibitor targeting TMPRSS2, HGFA, matriptase, and hepsin with low nanomolar IC50 values. It is a research tool for investigating protease roles in cancer progression, supporting both in vitro enzymatic studies and in vivo cancer model research.
CAS Number
2574390-19-3
Field of Research
Protein Biochemistry
Smiles
C (C=1C=2C (NC1) =CC=CC2) [C@H]3NC (=O) [C@@H] (NC (C) =O) CC=4C=CC (=CC4) OCCCC[C@@H] (C (N[C@H] (C (=O) C5=NC=6C (S5) =CC=CC6) CCCNC (=N) N) =O) NC3=O
Molecular Formula
C41H47N9O6S
Molecular Weight
793.93
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide
CAS Number2574390-19-3
PubChem CID155450129
IUPAC Name(7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide
Molecular FormulaC41H47N9O6S
Molecular Weight793.9
XLogP3.9
Topological Polar Surface Area264
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count57
Formal Charge0
Complexity1420
SMILES
CC(=O)N[C@H]1CC2=CC=C(C=C2)OCCCC[C@H](NC(=O)[C@H](NC1=O)CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C5=NC6=CC=CC=C6S5
InChI
InChI=1S/C41H47N9O6S/c1-24(51)46-33-21-25-15-17-27(18-16-25)56-20-7-6-12-32(48-39(55)34(49-38(33)54)22-26-23-45-29-10-3-2-9-28(26)29)37(53)47-31(13-8-19-44-41(42)43)36(52)40-50-30-11-4-5-14-35(30)57-40/h2-5,9-11,14-18,23,31-34,45H,6-8,12-13,19-22H2,1H3,(H,46,51)(H,47,53)(H,48,55)(H,49,54)(H4,42,43,44)/t31-,32-,33-,34+/m0/s1
InChIKey
AIAPZNJOJFJSQR-GZXHTMMISA-N
Chemical Structure
2D Structure
2D structure of (7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide
CAS: 2574390-19-3
CID: 155450129
Formula: C41H47N9O6S
MW: 793.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight793.9
XLogP33.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass793.33700143
Monoisotopic Mass793.33700143
Topological Polar Surface Area264 Ų
Heavy Atom Count57
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T87610-01VD4162

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