Details of the Drug

General Information of Drug (ID: DMYPQEW)

Drug Name

2-chloroadenosine

Synonyms

2Cl-Ado; CADO

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)

301.69

Logarithm of the Partition Coefficient (xlogp)

-0.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C10H12ClN5O4
IUPAC Name: (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES: C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)N
InChI: InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
InChIKey: BIXYYZIIJIXVFW-UUOKFMHZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Agonist	[2]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Agonist	[3]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Agonist	[4]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Metastasis-associated protein MTA1 (MTA1)	OTBHW3S9	MTA1_HUMAN	Gene/Protein Processing	[5]

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Molecular Interaction Atlas (MIA)

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: 372).
2	Identification of the adenine binding site of the human A1 adenosine receptor. J Biol Chem. 1999 Feb 5;274(6):3617-21.
3	Adenosine receptor activation in human fibroblasts: nucleoside agonists and antagonists. Can J Physiol Pharmacol. 1980 Jun;58(6):673-91.
4	A binding site model and structure-activity relationships for the rat A3 adenosine receptor. Mol Pharmacol. 1994 Jun;45(6):1101-11.
5	[nhibitory effect of adenosine analogues on invasion of human ovarian cancer cell line HO-8910PM]. Ai Zheng. 2004 Dec;23(12):1646-50.