Details of the Drug

General Information of Drug (ID: DMJGL72)

Drug Name

KW-2478

Synonyms

KW-2478; 819812-04-9; KW-2478 free base; 2-(2-ethyl-3,5-dihydroxy-6-(3-methoxy-4-(2-morpholinoethoxy)benzoyl)phenyl)-N,N-bis(2-methoxyethyl)acetamide; UNII-QY50S617NM; KW 2478; KW2478; QY50S617NM; 2-ethyl-3,5-dihydroxy-n,n-bis(2-methoxyethyl)-6-(3-methoxy-4-(2-(4-morpholinyl)ethoxy)benzoyl)benzeneacetamide; 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

574.7

Topological Polar Surface Area (xlogp)

2.6

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C30H42N2O9
IUPAC Name: 2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide
Canonical SMILES: CCC1=C(C(=C(C=C1O)O)C(=O)C2=CC(=C(C=C2)OCCN3CCOCC3)OC)CC(=O)N(CCOC)CCOC
InChI: InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3
InChIKey: VFUXSYAXEKYYMB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 23116322
CAS Number: 819812-04-9
TTD ID: D08PYO

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	Modulator	[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

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

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 (NCT01063907) A Study of KW-2478 in Combination With Bortezomib in Subjects With Relapsed and/or Refractory Multiple Myeloma. U.S. National Institutes of Health.
2	Anti-tumor activity against multiple myeloma by combination of KW-2478, an Hsp90 inhibitor, with bortezomib. Blood Cancer J. 2012 Apr;2(4):e68.
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	BIIB021, an orally available, fully synthetic small-molecule inhibitor of the heat shock protein Hsp90. Mol Cancer Ther. 2009 Apr;8(4):921-9.
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).