Details of the Drug

General Information of Drug (ID: DM7WORZ)

Drug Name
LY-686017
Synonyms NK1 antagonist (anxiety/alcoholism), Eli Lilly
Indication
Disease Entry ICD 11 Status REF
Atopic dermatitis EA80 Phase 3 [1]
Alcohol dependence 6C40.2 Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 587.9
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C28H16ClF6N5O
IUPAC Name
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone
Canonical SMILES
C1=CC=C(C(=C1)C(=O)C2=C(N=CC=C2)C3=C(N(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=NC=C5)Cl
InChI
InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
InChIKey
CAVRKWRKTNINFF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9916461
CAS Number
622370-35-8
DrugBank ID
DB12580
TTD ID
D0N8UY
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-P receptor (TACR1) TTZPO1L NK1R_HUMAN Antagonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Atopic dermatitis
ICD Disease Classification EA80
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-P receptor (TACR1) DTT TACR1 7.40E-01 0.02 0.07
Substance-P receptor (TACR1) DTT TACR1 8.57E-01 -0.02 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 ClinicalTrials.gov (NCT00191022) Comparison of LY686017 With a Marketed Drug in the Treatment of Social Anxiety Disorder. U.S. National Institutes of Health.
3 Stress-related neuropeptides and alcoholism: CRH, NPY and beyond. Alcohol. 2009 November; 43(7): 491-498.