Details of the Drug

General Information of Drug (ID: DMXYLTI)

Drug Name

CDP323

Synonyms

Zaurategrast; 455264-31-0; (S)-3-(4-((2,7-Naphthyridin-1-yl)amino)phenyl)-2-((2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino)propanoic acid; UNII-06A0IC74I3; 06A0IC74I3; C26H25BrN4O3; Zaurategrast [INN]; SCHEMBL2976322; CTK8C0588; DTXSID90196547; MolPort-023-332-826; KS-00001DY0; ANW-64932; 6274AB; ZINC100041912; AKOS016005046; CS-0322; N-(2-Bromo-3-oxospiro[3.5]non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylamino)-L-phenylalanine; NCGC00378753-01

Indication

Disease Entry	ICD 11	Status	REF
Multiple sclerosis	8A40	Phase 2	[1]
Rheumatoid arthritis	FA20	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

549.5

Logarithm of the Partition Coefficient (xlogp)

6.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C28H29BrN4O3
IUPAC Name: ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate
Canonical 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

Cross-matching ID

PubChem CID: 23394557
CAS Number: 455264-30-9
DrugBank ID: DB05092
TTD ID: D08MJO

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin alpha-4/beta-1 (ITGA4/B1)	TT6S84X	ITA4_HUMAN-ITB1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Emerging drugs for rheumatoid arthritis. Expert Opin Emerg Drugs. 2008 Mar;13(1):175-96.
2	Pharmacodynamic consequences of administration of VLA-4 antagonist CDP323 to multiple sclerosis subjects: a randomized, double-blind phase 1/2 study.PLoS One.2013;8(3):e58438.