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Zaurategrast ethyl ester 5mg

CAT: 0628-A20624-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A20624-5Size:5 mg
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CAS Number
455264-30-9

Chemical Information

Ucb-1184197

CDP323 is an antagonist of the vascular cell adhesion molecule 1 (VCAM-1) binding to alpha4-integrins (other adhesion molecules), a process thought to be implicated in the pathophysiology of Multiple Sclerosis (MS). It is considered a small-molecule prodrug. CDP323 was originally developed by the British biopharmaceutical company Celltech plc. (now UCB S.A.) and is a putative new drug for oral treatment of multiple sclerosis.

CAS Number455264-30-9
PubChem CID23394557
IUPAC Nameethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
Molecular FormulaC28H29BrN4O3
Molecular Weight549.5
XLogP6.1
Topological Polar Surface Area93.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity835
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br
InChI
InChI=1S/C28H29BrN4O3/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32)/t22-/m0/s1
InChIKey
QCYAXXZCQKMTMO-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of Ucb-1184197
CAS: 455264-30-9
CID: 23394557
Formula: C28H29BrN4O3
MW: 549.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.5
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass548.14230
Monoisotopic Mass548.14230
Topological Polar Surface Area93.2 Ų
Heavy Atom Count36
Formal Charge0
Complexity835
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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