Details of the Drug

General Information of Drug (ID: DMP21ZO)

Drug Name
Beta-(2-Naphthyl)-Alanine
Synonyms
58438-03-2; 3-(2-Naphthyl)-L-alanine; H-2-Nal-OH; (S)-2-Amino-3-(naphthalen-2-yl)propanoic acid; l-2-naphthylalanine; BETA-(2-NAPHTHYL)-ALANINE; UNII-W425Q6KV9R; L-3-(2-Naphthyl)-alanine; (2S)-2-amino-3-(2-naphthyl)propanoic acid; (s)-2-amino-3-naphthalen-2-yl-propionic acid; W425Q6KV9R; NAL; (2S)-2-amino-3-naphthalen-2-ylpropanoic acid; (2S)-2-amino-3-(naphthalen-2-yl)propanoic acid; 3-(2-Naphthyl)-L-alanine, 98%; 3-(2-Naphthyl)alanine; beta-2-naphthyl-l-alanine; L-beta-(2-Naphthyl)alanine; L-3-(2-NAPHTHYL)ALANINE
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) 215.25
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H13NO2
IUPAC Name
(2S)-2-amino-3-naphthalen-2-ylpropanoic acid
Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
InChIKey
JPZXHKDZASGCLU-LBPRGKRZSA-N
Cross-matching ID
PubChem CID
185915
CAS Number
58438-03-2
UNII
W425Q6KV9R
DrugBank ID
DB01766
TTD ID
D0N0YX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [1]
Rotamase Pin1 (PIN1) TTJNTSI PIN1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.