Details of the Drug

General Information of Drug (ID: DM310ES)

Drug Name
N-(naphthylamino)-benzoate derivative 1
Synonyms PMID28895472-Compound-28
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 308.29
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H12N2O4
IUPAC Name
3-[(4-nitronaphthalen-1-yl)amino]benzoic acid
Canonical SMILES
C1=CC=C2C(=C1)C(=CC=C2[N+](=O)[O-])NC3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)
InChIKey
ZLIDMWNTWSBTSM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56851703
ChEBI ID
CHEMBL2023820
TTD ID
D0M6LX
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydrodiol dehydrogenase type I (AKR1C3) TT5ZWB6 AK1C3_HUMAN Inhibitor; Antagonist; Blocker [1]
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Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dihydrodiol dehydrogenase type I (AKR1C3) DTT AKR1C3 4.06E-01 1.39 0.74
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References

1 Aldo-Keto Reductase (AKR) 1C3 inhibitors: a patent review.Expert Opin Ther Pat. 2017 Dec;27(12):1329-1340.