Details of the Drug

General Information of Drug (ID: DME0CJ9)

Drug Name

R763

Indication

Disease Entry	ICD 11	Status	REF
Haematological malignancy	2B33.Y	Phase 1	[1]
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Therapeutic Class

Anticancer Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

451.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H30FN7O
IUPAC Name: (1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
Canonical SMILES: CC1=C(C=CC(=C1)NC2=NC=C(C(=N2)N[C@@H]3[C@@H]4C[C@H]([C@@H]3C(=O)N)C=C4)F)N5CCN(CC5)C
InChI: InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1
InChIKey: KSOVGRCOLZZTPF-QMKUDKLTSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Haematological malignancy

ICD Disease Classification

2B33.Y

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Aurora kinase A (AURKA)	DTT	AURKA	9.41E-46	-1.78	-2.05
Aurora kinase B (AURKB)	DTT	AURKB	3.52E-36	-0.82	-1.62

Molecular Expression Atlas (MEA)

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References

1	Clinical pipeline report, company report or official report of Rigel.
2	Preclinical characterization of Aurora kinase inhibitor R763/AS703569 identified through an image-based phenotypic screen. J Cancer Res Clin Oncol. 2010 Jan;136(1):99-113.