Details of the Drug

General Information of Drug (ID: DM9L0D8)

Drug Name

BOS172738

Synonyms

UNII-EW27AA6XBH; EW27AA6XBH; Zeteletinib hemiadipate; BOS172738 hemiadipate; DS5010; BOS-172738; 2375837-06-0; Hexanedioic acid, compd. with 6-(6,7-dimethoxy-3-quinolinyl)-N-(3-(2,2,2-trifluoro-1,1-dimethylethyl)-5-isoxazolyl)-3-pyridineacetamide (1:2)

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

1147.1

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

19

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

24

Chemical Identifiers

Formula: C56H56F6N8O12
IUPAC Name: 2-[6-(6,7-dimethoxyquinolin-3-yl)pyridin-3-yl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]acetamide;hexanedioic acid
Canonical SMILES: CC(C)(C1=NOC(=C1)NC(=O)CC2=CN=C(C=C2)C3=CN=C4C=C(C(=CC4=C3)OC)OC)C(F)(F)F.CC(C)(C1=NOC(=C1)NC(=O)CC2=CN=C(C=C2)C3=CN=C4C=C(C(=CC4=C3)OC)OC)C(F)(F)F.C(CCC(=O)O)CC(=O)O
InChI: InChI=1S/2C25H23F3N4O4.C6H10O4/c2*1-24(2,25(26,27)28)21-11-23(36-32-21)31-22(33)7-14-5-6-17(29-12-14)16-8-15-9-19(34-3)20(35-4)10-18(15)30-13-16;7-5(8)3-1-2-4-6(9)10/h2*5-6,8-13H,7H2,1-4H3,(H,31,33);1-4H2,(H,7,8)(H,9,10)
InChIKey: KIKHVJAFGVCFGH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 155801569
CAS Number: 2375837-06-0
TTD ID: D1BG7C

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proto-oncogene c-Ret (RET)	TT4DXQT	RET_HUMAN	Inhibitor	[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
Proto-oncogene c-Ret (RET)	DTT	RET	9.18E-01	-0.36	-0.48

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03780517) Safety, Efficacy, and Tolerability of BOS172738 in Patients With Advanced Rearranged During Transfection (RET) Gene-Altered Tumors. U.S. National Institutes of Health.
2	National Cancer Institute Drug Dictionary (drug name Zeteletinib).