Details of the Drug

General Information of Drug (ID: DMXULGK)

Drug Name

Neplanocin A

Synonyms

72877-50-0; NPC-A; A-11079-B1B; NEOPLANOCIN A; (1s,2r,5r)-5-(6-amino-9h-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol; NSC 316458; CHEMBL8771; (-)-9-(trans-2,trans-3-Dihydroxy-4-(hydroxymethyl)-cyclopent-4-enyl)-adenine; 4-Cyclopentene-1,2-diol, 3-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-, (1S,2R,3R)-; (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol; Nephanocin A; AC1Q4VG9; AC1L2J1E; SCHEMBL10469277; CTK5D6979; MolPort-044-561-069; ZINC3832328; BDBM50006222; CCG-208688; DIBRT

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)

263.25

Logarithm of the Partition Coefficient (xlogp)

-2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C11H13N5O3
IUPAC Name: (1S,2R,5R)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
Canonical SMILES: C1=C([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO
InChI: InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
InChIKey: XUGWUUDOWNZAGW-VDAHYXPESA-N

Cross-matching ID

PubChem CID: 72968
ChEBI ID: CHEMBL8771
CAS Number: 72877-50-0
TTD ID: D0R2QS

Drug-Molecule Activity Atlas (DMA)^NEW

Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosylhomocysteinase (AHCY)	TTE2KUJ	SAHH_HUMAN	Inhibitor	[2]
Thyroid hormone receptor (THR)	TTQWUPT	NOUNIPROTAC	Antagonist	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design of thyroid hormone receptor antagonists from first principles. J Steroid Biochem Mol Biol. 2002 Dec;83(1-5):59-73.
2	Molecular approaches for the treatment of hemorrhagic fever virus infections. Antiviral Res. 1993 Sep;22(1):45-75.