Details of the Drug

General Information of Drug (ID: DMW45GK)

Drug Name

APNEA

Synonyms

89705-21-5; CHEMBL1256714; N-[2-(4-Aminophenyl)ethyl]-adenosine; SMR000326823; MLS000859964; MLS002153195; SCHEMBL1230660; DTXSID40433272; XTPOZVLRZZIEBW-SCFUHWHPSA-N; HMS2233B08; ZINC8660412; BDBM50453442; AKOS030526973; CS-4923; Adenosine, N6-2-(4-aminophenyl)ethyl; HY-18687; LS-15099; N6-2-(4-Aminophenyl)ethyladenosine, &gt

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)

386.4

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C18H22N6O4
IUPAC Name: (2R,3R,4S,5R)-2-[6-[2-(4-aminophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES: C1=CC(=CC=C1CCNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI: InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
InChIKey: XTPOZVLRZZIEBW-SCFUHWHPSA-N

Cross-matching ID

PubChem CID: 9952135
CAS Number: 89705-21-5
TTD ID: D0A8EK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Agonist	[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: 417).
2	Differences in the order of potency for agonists but not antagonists at human and rat adenosine A2A receptors. Biochem Pharmacol. 1999 Jan 1;57(1):65-75.