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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.