Details of the Drug

General Information of Drug (ID: DM6XHUZ)

Drug Name
PD176078
Synonyms
CHEMBL452325; WHSQHGGETBFMLM-FTBISJDPSA-N; (S)-4-Methyl-2-methylamino-pentanoic acid [4,4-bis-(4-fluoro-phenyl)-butyl]-amide monohydrochloride; (S)-4-methyl-2-(methylamino)pentanoic acid [4,4-bis(4-fluorophenyl)butyl]amide hydrochloride
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Investigative [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 388.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H30F2N2O
IUPAC Name
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-(methylamino)pentanamide
Canonical SMILES
CC(C)C[C@@H](C(=O)NCCCC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F)NC
InChI
InChI=1S/C23H30F2N2O/c1-16(2)15-22(26-3)23(28)27-14-4-5-21(17-6-10-19(24)11-7-17)18-8-12-20(25)13-9-18/h6-13,16,21-22,26H,4-5,14-15H2,1-3H3,(H,27,28)/t22-/m0/s1
InChIKey
QGJKMAIASNMXFI-QFIPXVFZSA-N
Cross-matching ID
PubChem CID
9823703
TTD ID
D0UB0T
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated L-type calcium channel (L-CaC) TTXHYV6 NOUNIPROTAC Blocker [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Recent updates of N-type calcium channel blockers with therapeutic potential for neuropathic pain and stroke. Curr Top Med Chem. 2009;9(4):377-95.