Details of the Drug

General Information of Drug (ID: DMG72VK)

Drug Name

MLN0415

Synonyms

SCHEMBL3805703

Indication

Disease Entry	ICD 11	Status	REF
Arthritis	FA20	Discontinued in Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

610.1

Topological Polar Surface Area

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C27H36ClN5O7S
IUPAC Name: (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-carboxamide;methanesulfonic acid
Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)C(=O)CN2CC(OC[C@H]2C(=O)NC3=CC(=CC4=C3NC5=C4C=CN=C5)Cl)(C)C.CS(=O)(=O)O
InChI: InChI=1S/C26H32ClN5O4.CH4O3S/c1-15-10-31(11-16(2)36-15)23(33)12-32-14-26(3,4)35-13-22(32)25(34)30-20-8-17(27)7-19-18-5-6-28-9-21(18)29-24(19)20;1-5(2,3)4/h5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34);1H3,(H,2,3,4)/t15-,16+,22-;/m0./s1
InChIKey: VCONVNPAMVXEOA-ZOPSOCCDSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inhibitor of nuclear factor kappa-B kinase beta (IKKB)	TTJ3E9X	IKKB_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Arthritis

ICD Disease Classification

FA20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Inhibitor of nuclear factor kappa-B kinase beta (IKKB)	DTT	IKBKB	5.74E-08	0.26	0.88

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800025030)
2	Company report (Millennium)
3	How acute promyelocytic leukaemia revived arsenic. Nat Rev Cancer. 2002 Sep;2(9):705-13.
4	The anti-inflammatory natural product parthenolide from the medicinal herb Feverfew directly binds to and inhibits IkappaB kinase. Chem Biol. 2001 Aug;8(8):759-66.
5	The NF B pathway: a therapeutic target in glioblastoma. Oncotarget. 2011 August; 2(8): 646-653.
6	Inhibition of I B phosphorylation prevents load-induced cardiac dysfunction in mice. Am J Physiol Heart Circ Physiol. 2012 Dec 15;303(12):H1435-45.
7	I B kinase beta inhibitor IMD-0354 suppresses airway remodelling in a Dermatophagoides pteronyssinus-sensitized mouse model of chronic asthma. Clin Exp Allergy. 2011 Jan;41(1):104-15.
8	Cellular characterization of a novel focal adhesion kinase inhibitor. J Biol Chem. 2007 May 18;282(20):14845-52.
9	Novel IKK inhibitors: beta-carbolines. Bioorg Med Chem Lett. 2003 Jul 21;13(14):2419-22.
10	UCN-01: a potent abrogator of G2 checkpoint function in cancer cells with disrupted p53. J Natl Cancer Inst. 1996 Jul 17;88(14):956-65.
11	Evolution of the thienopyridine class of inhibitors of IkappaB kinase-beta: part I: hit-to-lead strategies. J Med Chem. 2006 May 18;49(10):2898-908.