Details of the Drug

General Information of Drug (ID: DMONDP1)

Drug Name

MPC-MECA

Synonyms

CHEMBL2113610; GTPL460; BNXGNSTUSRFBCI-KSVNGYGVSA-N; BDBM50453540; Adenosine, N(6)-4-methoxybenzyl-4'-N-ethylcarbamoyl-4'-dehydroxymethyl-; 5'-Ethylamino-N-(4-methoxybenzyl)-5'-oxo-5'-deoxyadenosine

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)

428.4

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C20H24N6O5
IUPAC Name: (2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
Canonical SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)OC)O)O
InChI: InChI=1S/C20H24N6O5/c1-3-21-19(29)16-14(27)15(28)20(31-16)26-10-25-13-17(23-9-24-18(13)26)22-8-11-4-6-12(30-2)7-5-11/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
InChIKey: BNXGNSTUSRFBCI-KSVNGYGVSA-N

Cross-matching ID

PubChem CID: 10432715
TTD ID: D07ZQB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_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: 460).
2	[(3)H]MRE 3008F20: a novel antagonist radioligand for the pharmacological and biochemical characterization of human A(3) adenosine receptors. Mol Pharmacol. 2000 May;57(5):968-75.