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EMD 527040 hydrochloride

CAT: 0013-GTR19211907Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211907Size:5 mg
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Description
EMD 527040 hydrochloride is a potent and selective integrin αVβ6 inhibitor, demonstrating antifibrotic efficacy in vivo. It effectively blocks αVβ6 binding to fibronectin in vitro with an IC50 of 6 nM and has shown activity in animal models of biliary fibrosis, supporting its use in fibrotic disease research.
CAS Number
2758431-92-2
Field of Research
Musculoskeletal & Connective Tissue Research
Smiles
O=C (CCCCNC1=CC=CC=N1) N[C@@H] (COCC2=CC=CC=C2) C (NC (C3=CC (Cl) =CC (Cl) =C3) CC (O) =O) =O.Cl
Molecular Formula
C29H33Cl3N4O5
Molecular Weight
623.96
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-(3,5-dichlorophenyl)-3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;hydrochloride
CAS Number2758431-92-2
PubChem CID171360624
IUPAC Name3-(3,5-dichlorophenyl)-3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;hydrochloride
Molecular FormulaC29H33Cl3N4O5
Molecular Weight623.9
Topological Polar Surface Area130
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Heavy Atom Count41
Formal Charge0
Complexity776
SMILES
C1=CC=C(C=C1)COC[C@@H](C(=O)NC(CC(=O)O)C2=CC(=CC(=C2)Cl)Cl)NC(=O)CCCCNC3=CC=CC=N3.Cl
InChI
InChI=1S/C29H32Cl2N4O5.ClH/c30-22-14-21(15-23(31)16-22)24(17-28(37)38)35-29(39)25(19-40-18-20-8-2-1-3-9-20)34-27(36)11-5-7-13-33-26-10-4-6-12-32-26;/h1-4,6,8-10,12,14-16,24-25H,5,7,11,13,17-19H2,(H,32,33)(H,34,36)(H,35,39)(H,37,38);1H/t24?,25-;/m0./s1
InChIKey
BCWLDUVFBWVDQT-MRUATQDUSA-N
Chemical Structure
2D Structure
2D structure of 3-(3,5-dichlorophenyl)-3-[[(2S)-3-phenylmethoxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid;hydrochloride
CAS: 2758431-92-2
CID: 171360624
Formula: C29H33Cl3N4O5
MW: 623.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight623.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Exact Mass622.151653
Monoisotopic Mass622.151653
Topological Polar Surface Area130 Ų
Heavy Atom Count41
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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