Details of the Drug

General Information of Drug (ID: DMRXDS2)

Drug Name

2np8

Synonyms

Aurora Kinase Inhibitor III; 879127-16-9; 2np8; N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide; CHEMBL383899; Cyclopropanecarboxylic acid-(3-(4-(3-trifluoromethyl-phenylamino)-pyrimidin-2-ylamino)-phenyl)-amide; N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide; Anilinopyrimidine1; SCHEMBL676556; GTPL5931; CTK8E9807; DTXSID20429557; MolPort-029-945-855; HMS3229O19; HMS3229A22; K00603a; ZINC13831338; MFCD09265250; IN1527; BDBM50200392

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

413.4

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C21H18F3N5O
IUPAC Name: N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide
Canonical SMILES: C1CC1C(=O)NC2=CC=CC(=C2)NC3=NC=CC(=N3)NC4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
InChIKey: RDTDWGQDFJPTPD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9549303
CAS Number: 879127-16-9
DrugBank ID: DB07545
TTD ID: D0Q3EW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aurora kinase C (AURKC)	TTLYXIT	AURKC_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Aurora kinase C (AURKC)	DTT	AURKC	2.66E-02	-0.53	-0.8

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5931).
2	Structural basis for the inhibition of Aurora A kinase by a novel class of high affinity disubstituted pyrimidine inhibitors. Bioorg Med Chem Lett. 2007 Feb 1;17(3):688-91.