Details of the Drug

General Information of Drug (ID: DMWZ2TU)

Drug Name

CO-1686

Synonyms

1374640-70-6; AVL-301; CO1686; UNII-72AH61702G; CNX-419; CO-1686 (AVL-301); Rociletinib(AVL-301,CNX-419,CO-1686); 72AH61702G; N-(3-((2-((4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide; CO 1686; Rociletinib (CO-1686, AVL-301); Rociletinib [USAN:INN]; Tube721; Rociletinib (USAN/INN); Rociletinib (CO-1686); SCHEMBL4177736; GTPL7966; CHEMBL3545308; EX-A228; MolPort-035-395-816; C27H28F3N7O3; HMS3653G08; BDBM149404; BCP07085; AOB87314; ZINC98043800; s7284

Indication

Disease Entry	ICD 11	Status	REF
Lung cancer	2C25.0	Phase 3	[1]
Non-small-cell lung cancer	2C25.Y	Phase 3	[2]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

555.6

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C27H28F3N7O3
IUPAC Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Canonical SMILES: CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC
InChI: InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 57335384
CAS Number: 1374640-70-6
DrugBank ID: DB11907
TTD ID: D0M4AV

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_HUMAN	Modulator	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Epidermal growth factor receptor (EGFR)	OTAPLO1S	EGFR_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Lung cancer

ICD Disease Classification

2C25.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Epidermal growth factor receptor (EGFR)	DTT	EGFR	5.84E-05	0.32	0.55

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT02322281) TIGER-3: Open Label, Multicenter Study of Rociletinib (CO-1686) Mono Therapy Versus Single-agent Cytotoxic Chemotherapy in Patients With Mutant EGFR NSCLC Who Have Failed at Least One Previous EGFR-Directed TKI and Platinum-doublet Chemotherapy
2	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: 7966).
3	Rociletinib in EGFR-mutated non-small-cell lung cancer. N Engl J Med. 2015 Apr 30;372(18):1700-9.
4	Osimertinib induces autophagy and apoptosis via reactive oxygen species generation in non-small cell lung cancer cells. Toxicol Appl Pharmacol. 2017 Apr 15;321:18-26. doi: 10.1016/j.taap.2017.02.017. Epub 2017 Feb 22.