Details of the Drug

General Information of Drug (ID: DM7TM91)

Drug Name

ELAROFIBAN

Synonyms

Elarofiban; RWJ-53308; UNII-T9YH5NSL8U; T9YH5NSL8U; 198958-88-2; CHEMBL87728; (3s)-3-[({(3r)-1-[3-(piperidin-4-yl)propanoyl]piperidin-3-yl}carbonyl)amino]-3-(pyridin-3-yl)propanoic acid; Elarofiban [INN]; AC1L50BO; AC1Q5T2G; SCHEMBL1650115; CTK4E2665; BDBM50104600; AKOS027326865; (S)-beta-((R)-1-(3-(4-Piperidyl)propionyl)nipecotamido)-3-pyridinepropionic acid; (S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-3-pyridin-3-yl-propionic acid

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

416.5

Logarithm of the Partition Coefficient (xlogp)

-2.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C22H32N4O4
IUPAC Name: (3S)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
Canonical SMILES: C1C[C@H](CN(C1)C(=O)CCC2CCNCC2)C(=O)N[C@@H](CC(=O)O)C3=CN=CC=C3
InChI: InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1
InChIKey: ABNXKGFLZFSILK-MOPGFXCFSA-N

Cross-matching ID

PubChem CID: 216230
CAS Number: 198958-88-2
TTD ID: D0S3RB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa)	TT38RM1	ITA2B_HUMAN ; ITB3_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Thrombosis

ICD Disease Classification

DB61-GB90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glycoprotein IIb/IIIa receptor (GPIIb/IIIa)	DTT	ITGA2B; ITGB3	7.83E-01	-0.11	-0.45

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010575)
2	1,2,4-triazolo[3,4-a]pyridine as a novel, constrained template for fibrinogen receptor (GPIIb/IIIa) antagonists. Bioorg Med Chem Lett. 2001 Oct 8;11(19):2619-22.