Details of the Drug

General Information of Drug (ID: DMPAJ41)

Drug Name

BIIB-021

Synonyms

CNF-2024; CNF-3647; EC-129; EC-137; EC-138; EC-141; EC-144; EC-146; EC-147; EC-151; EC-78; EC-89; EC-145, Conforma; EC-82, Conforma; Hsp90 inhibitor (cancer), Biogen Idec; Synthetic Hsp90 inhibitors (cancer), Conforma; Hsp90 inhibitors (synthetic, cancer), Conforma

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

318.76

Topological Polar Surface Area (xlogp)

1.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C14H15ClN6O
IUPAC Name: 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]purin-2-amine
Canonical SMILES: CC1=CN=C(C(=C1OC)C)CN2C=NC3=C2N=C(N=C3Cl)N
InChI: InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16736529
ChEBI ID: CHEBI:90687
CAS Number: 848695-25-0
DrugBank ID: DB12359
TTD ID: D05HWN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Heat shock protein 90 alpha (HSP90A)	TT78R5H	HS90A_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Breast cancer

ICD Disease Classification

2C60-2C65

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Heat shock protein 90 alpha (HSP90A)	DTT	HSP90AA1	3.96E-01	0.18	0.48

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00618319) An Open-Label, 18FDG-PET Pharmacodynamic Assessment of the Effect of BIIB021 in Subjects With Gastrointestinal Stromal Tumors (GIST). U.S. National Institutes of Health.
2	BIIB021, an orally available, fully synthetic small-molecule inhibitor of the heat shock protein Hsp90. Mol Cancer Ther. 2009 Apr;8(4):921-9.
3	Hsp90 is a direct target of the anti-allergic drugs disodium cromoglycate and amlexanox. Biochem J. 2003 Sep 1;374(Pt 2):433-41.
4	Recent advances in Hsp90 inhibitors as antitumor agents. Anticancer Agents Med Chem. 2008 Oct;8(7):761-82.
5	Anti-tumor activity against multiple myeloma by combination of KW-2478, an Hsp90 inhibitor, with bortezomib. Blood Cancer J. 2012 Apr;2(4):e68.
6	Tanespimycin: the opportunities and challenges of targeting heat shock protein 90. Expert Opin Investig Drugs. 2009 Jun;18(6):861-8.
7	Efungumab: a novel agent in the treatment of invasive candidiasis. Ann Pharmacother. 2009 Nov;43(11):1818-23.
8	SNX-2112, a selective Hsp90 inhibitor, potently inhibits tumor cell growth, angiogenesis, and osteoclastogenesis in multiple myeloma and other hema... Blood. 2009 Jan 22;113(4):846-55.
9	Clinical pipeline report, company report or official report of Debiopharm (2011).