Details of the Drug

General Information of Drug (ID: DM8VMJ3)

Drug Name

KT-95

Synonyms

KT-90

Indication

Disease Entry	ICD 11	Status	REF
Inflammatory bowel disease	DD72	Terminated	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

439.5

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C24H25NO5S
IUPAC Name: [(4S,4aR,7R,7aR,12bS)-7-acetylsulfanyl-3-(cyclopropylmethyl)-13-oxo-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
Canonical SMILES: CC(=O)OC1=C2C3=C(C=C1)C(=O)[C@@H]4[C@H]5[C@]3(CCN4CC6CC6)[C@@H](O2)[C@@H](C=C5)SC(=O)C
InChI: InChI=1S/C24H25NO5S/c1-12(26)29-17-7-5-15-19-22(17)30-23-18(31-13(2)27)8-6-16-20(21(15)28)25(11-14-3-4-14)10-9-24(16,19)23/h5-8,14,16,18,20,23H,3-4,9-11H2,1-2H3/t16-,18+,20-,23-,24-/m0/s1
InChIKey: JALSXEHOWOEHCB-SDAQKBEVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Inflammatory bowel disease

ICD Disease Classification

DD72

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

Molecular Expression Atlas (MEA)

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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 800007966)
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 318).