Details of the Drug

General Information of Drug (ID: DMQPHFU)

Drug Name
AB-MECA
Synonyms
AB-MECA; 152918-26-8; (2S,3S,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide; AB-MECA, solid; AC1NSJSB; [3H]AB-MECA; GTPL416; SCHEMBL16585151; CTK8E8476; BDBM21242; DTXSID70415501; LDYMCRRFCMRFKB-MOROJQBDSA-N; MolPort-003-940-100; ZINC4475069; AKOS030526575; CS-5220; NCGC00162075-03; NCGC00162075-02; NCGC00162075-01; HY-19365; RT-011146; N6-(4-Aminobenzyl)-N-methylcarboxamidoadenosine; J-008959; 5'-Methylamino-N-(4-aminobenzyl)-5'-oxo-5'-deoxyadenosine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 399.4
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C18H21N7O4
IUPAC Name
(2S,3S,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
Canonical SMILES
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)N)O)O
InChI
InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
InChIKey
LDYMCRRFCMRFKB-MOROJQBDSA-N
Cross-matching ID
PubChem CID
5310992
CAS Number
152918-26-8
TTD ID
D0PM5R
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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]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Agonist [3]
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: 416).
2 Comparative pharmacology of human adenosine receptor subtypes - characterization of stably transfected receptors in CHO cells. Naunyn Schmiedebergs Arch Pharmacol. 1998 Jan;357(1):1-9.
3 [(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.