Details of the Drug

General Information of Drug (ID: DMU9F2P)

Drug Name
[[4-(Aminomethyl)Phenyl]Amino]Oxo-Acetic Acid,
Synonyms
[[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID,; 840454-25-3; LO1; Acetic acid, 2-[[4-(aminomethyl)phenyl]amino]-2-oxo-; 1wax; 2-[4-(aminomethyl)anilino]-2-oxoacetic acid; AC1L9MR9; SCHEMBL4317924; CHEMBL426815; CTK3D0907; DTXSID60332298; DB02420; {[4-(aminomethyl)phenyl]carbamoyl}formic acid; {[4-(aminomethyl)phenyl]amino}(oxo)acetic acid; Acetic acid, [[4-(aminomethyl)phenyl]amino]oxo-
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): 1 Molecular Weight (mw) 194.19
Logarithm of the Partition Coefficient (xlogp) -2.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H10N2O3
IUPAC Name
2-[4-(aminomethyl)anilino]-2-oxoacetic acid
Canonical SMILES
C1=CC(=CC=C1CN)NC(=O)C(=O)O
InChI
InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)
InChIKey
RKILOCCSAVHHJT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
449125
CAS Number
840454-25-3
DrugBank ID
DB02420
TTD ID
D0O8PQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PTPN1 messenger RNA (PTPN1 mRNA) TTELIN2 PTN1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
PTPN1 messenger RNA (PTPN1 mRNA) DTT PTPN1 9.44E-01 7.21E-03 0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.