Details of the Drug

General Information of Drug (ID: DMCNV0M)

Drug Name

ARRY-380

Synonyms

937265-83-3; ARRY-380 Analog; ARRY-380 (analog ); UNII-H32S1659ED; HER2-Inhibitor-1; H32S1659ED; 6-[5-[[[2-(Methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-quinazolinamine; HER2 Inhibitor 1; SCHEMBL10169911; C29H27N7O4S; DTXSID00239555; MolPort-023-293-540; HMS3656B04; BDBM185146; EX-A1261; AOB87708; BCP02833; ZINC73096245; 2227AH; s2752; AKOS026750520; CS-0484; SB16599; BCP9000319; NCGC00346672-01; NCGC00346672-06

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

569.6

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C29H27N7O4S
IUPAC Name: 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
Canonical SMILES: CC1=C(C=CC(=C1)NC2=NC=NC3=C2C=C(C=C3)C4=CC=C(O4)CNCCS(=O)(=O)C)OC5=CC6=NC=NN6C=C5
InChI: InChI=1S/C29H27N7O4S/c1-19-13-21(4-7-26(19)39-22-9-11-36-28(15-22)32-18-34-36)35-29-24-14-20(3-6-25(24)31-17-33-29)27-8-5-23(40-27)16-30-10-12-41(2,37)38/h3-9,11,13-15,17-18,30H,10,12,16H2,1-2H3,(H,31,33,35)
InChIKey: QVMNYGOVNWWFKF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 42598643
CAS Number: 937265-83-3
TTD ID: D0M8AI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Erbb2 tyrosine kinase receptor (HER2)	TT6EO5L	ERBB2_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Erbb2 tyrosine kinase receptor (HER2)	DTT	ERBB2	5.67E-03	-1.26	-2.05

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT01921335) ARRY-380 + Trastuzuamab for Breast w/ Brain Mets. U.S. National Institutes of Health.
2	ARRY-380, a Potent, Small Molecule Inhibitor of ErbB2, Increases Survival in Intracranial ErbB2+ Xenograft Models in Mice