Details of the Drug

General Information of Drug (ID: DMTVGMZ)

Drug Name
NKP 608
Synonyms AV608)
Indication
Disease Entry ICD 11 Status REF
Mood disorder 6A60-6E23 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 620
Logarithm of the Partition Coefficient (xlogp) 7.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C31H24ClF6N3O2
IUPAC Name
N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]quinoline-4-carboxamide
Canonical SMILES
C1CN([C@@H](C[C@H]1NC(=O)C2=CC=NC3=CC=CC=C23)CC4=CC=C(C=C4)Cl)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)/t23-,24+/m0/s1
InChIKey
NXLUTEDAEFXMQR-BJKOFHAPSA-N
Cross-matching ID
PubChem CID
9917079
ChEBI ID
CHEMBL1765508
CAS Number
177707-12-9
DrugBank ID
DB05072
TTD ID
D0V7US
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Mood disorder
ICD Disease Classification 6A60-6E23
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 Neurokinin-1-receptor antagonism decreases anxiety and emotional arousal circuit response to noxious visceral distension in women with irritable bowel syndrome: a pilot study. Aliment Pharmacol Ther.2012 Feb;35(3):360-7.