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
Logarithm of the Partition Coefficient 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
PubChem CID
86630595
DrugBank ID
DB05183
TTD ID
D06ZYC

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]
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)