Details of the Drug

General Information of Drug (ID: DM3B6A8)

Drug Name
5-Phenyl-pentanoic acid benzyl-hydroxy-amide
Synonyms
N-benzyl-N-hydroxy-5-phenylpentanamide; 158999-12-3; N-Benzyl-N-hydroxy-5-phenylpentamide; CHEMBL301253; N-Bhpp; AC1L4IPK; N-Hydroxy-N-(phenylmethyl)benzenepentanamide; 5-Phenyl-pentanoic acid benzyl-hydroxy-amide; SCHEMBL1271129; DTXSID60166550; ZINC5138973; BDBM50016680; KB-301817; Benzenepentanamide, N-hydroxy-N-(phenylmethyl)-
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) 283.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H21NO2
IUPAC Name
N-benzyl-N-hydroxy-5-phenylpentanamide
Canonical SMILES
C1=CC=C(C=C1)CCCCC(=O)N(CC2=CC=CC=C2)O
InChI
InChI=1S/C18H21NO2/c20-18(19(21)15-17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13,21H,7-8,11,14-15H2
InChIKey
MXZUASJHVOWCLX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
157806
ChEBI ID
CHEMBL301253
CAS Number
158999-12-3
TTD ID
D07ARK
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
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References

1 Differential effects of a series of hydroxamic acid derivatives on 5-lipoxygenase and cyclooxygenase from neutrophils and 12-lipoxygenase from plat... J Med Chem. 1989 Aug;32(8):1836-42.