Details of the Drug

General Information of Drug (ID: DM5TH2W)

Drug Name
(R)-3-(2-naphthamido)-4-m-tolylbutanoic acid
Synonyms CHEMBL1091065; (R)-3-(2-naphthamido)-4-m-tolylbutanoic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 347.4
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H21NO3
IUPAC Name
(3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid
Canonical SMILES
CC1=CC(=CC=C1)C[C@H](CC(=O)O)NC(=O)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C22H21NO3/c1-15-5-4-6-16(11-15)12-20(14-21(24)25)23-22(26)19-10-9-17-7-2-3-8-18(17)13-19/h2-11,13,20H,12,14H2,1H3,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKey
LDUFWTJAUGDLSR-HXUWFJFHSA-N
Cross-matching ID
PubChem CID
46884013
TTD ID
D0M9FC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Rotamase Pin1 (PIN1) TTJNTSI PIN1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure-based design of novel human Pin1 inhibitors (II). Bioorg Med Chem Lett. 2010 Apr 1;20(7):2210-4.