Details of the Drug

General Information of Drug (ID: DMJNQE1)

Drug Name

PMID24749861C34

Synonyms

GTPL8129; BDBM50013820

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

287.27

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H13N3O4
IUPAC Name: 7-formyl-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboximidamide
Canonical SMILES: C1CN(CC2=C1C3=C(C(=C(C=C3)O)C=O)OC2=O)C(=N)N
InChI: InChI=1S/C14H13N3O4/c15-14(16)17-4-3-7-8-1-2-11(19)10(6-18)12(8)21-13(20)9(7)5-17/h1-2,6,19H,3-5H2,(H3,15,16)
InChIKey: YPBDMIVAGFLWPR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endoplasmic reticulum to nucleus signaling 1 (ERN1)	TTOJ9QL	ERN1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis of novel tricyclic chromenone-based inhibitors of IRE-1 RNase activity. J Med Chem. 2014 May 22;57(10):4289-301.