Details of the Drug

General Information of Drug (ID: DM5TDFQ)

Drug Name

[3H]nitrobenzylmercaptopurine ribonucleoside

Synonyms

[3H]NBTI; [3H]-NBTI; (2S,3R,4S,5R)-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)-2-{[(2-nitrophenyl)methyl]sulfanyl}oxolane-3,4-diol; [3H]NBMPR; SCHEMBL290700; GTPL4511

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

435.4

Logarithm of the Partition Coefficient (xlogp)

-0.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C17H17N5O7S
IUPAC Name: 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2-nitrophenyl)methylsulfanyl]oxolan-2-yl]-1H-purin-6-one
Canonical SMILES: C1=CC=C(C(=C1)CS[C@@]2([C@@H]([C@@H]([C@H](O2)CO)O)O)N3C=NC4=C3N=CNC4=O)[N+](=O)[O-]
InChI: InChI=1S/C17H17N5O7S/c23-5-11-13(24)14(25)17(29-11,21-8-20-12-15(21)18-7-19-16(12)26)30-6-9-3-1-2-4-10(9)22(27)28/h1-4,7-8,11,13-14,23-25H,5-6H2,(H,18,19,26)/t11-,13-,14-,17+/m1/s1
InChIKey: NVQXRTPYOZKYMZ-GDLHICMESA-N

Cross-matching ID

PubChem CID: 135796589
TTD ID: D07EVI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Solute carrier family 29 member 1 (SLC29A1)	TTLXAKE	S29A1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4511).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1117).