Details of the Drug

General Information of Drug (ID: DMRBKW6)

Drug Name
PD173212
Synonyms
PD 173212; 217171-01-2; PD173212; CHEMBL299749; N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl-L-leucyl-N-(1,1-dimethylethyl)-O-(phenylmethyl)-L-Tyrosinamide; SCHEMBL8188148; DTXSID10432752; MolPort-006-822-718; ZINC3941150; BDBM50078723; ABP000999; AKOS024457680; CS-7879; NCGC00347242-02; DB-066610; HY-103318; B7424; FT-0773764; J-014254; N-[[4-(1,1-Dimethylethyl)phenyl]methyl-N-methyl-L-leucyl-N-(1,1-dimethylethyl)-O-phenylmethyl)-L-tyrosinamide; (S)-2-[(4-tert-Butyl-benzyl)-methyl-amino]-4-methyl-pentanoic acid [(S)-2-(4-
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): 3 Molecular Weight (mw) 599.8
Logarithm of the Partition Coefficient (xlogp) 8.3
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C38H53N3O3
IUPAC Name
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)(C)C)N(C)CC3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42)/t33-,34-/m0/s1
InChIKey
GCDHMGROXQUFNR-HEVIKAOCSA-N
Cross-matching ID
PubChem CID
9916734
ChEBI ID
CHEMBL299749
CAS Number
217171-01-2
TTD ID
D0PE8P
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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
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.