Details of the Drug

General Information of Drug (ID: DMS87IF)

Drug Name

C2-MAD

Synonyms

C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE; CHEMBL410744; {[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDRO-ISOBENZOFURAN-5-YL)-ETHYL] ESTER; C2-MAD; AC1L9X62; BDBM19265; C2-Mycophenolic Adenine Dinucleotide (C2-MDA); MYD; 4-Methyl-5-methoxy-6-[2-(5'-adenylylmethylphosphonyloxy)ethyl]-7-hydroxyisobenzofuran-1(3H)-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

645.4

Logarithm of the Partition Coefficient (xlogp)

-2.3

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C23H29N5O13P2
IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphoryl]methyl]phosphinic acid
Canonical SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)CCOP(=O)(CP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
InChI: InChI=1S/C23H29N5O13P2/c1-10-12-5-38-23(32)14(12)16(29)11(19(10)37-2)3-4-39-42(33,34)9-43(35,36)40-6-13-17(30)18(31)22(41-13)28-8-27-15-20(24)25-7-26-21(15)28/h7-8,13,17-18,22,29-31H,3-6,9H2,1-2H3,(H,33,34)(H,35,36)(H2,24,25,26)/t13-,17-,18-,22-/m1/s1
InChIKey: AMYUZLUBFKOUEX-JKWAKEATSA-N

Cross-matching ID

PubChem CID: 477579
TTD ID: D0A4AL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Inosine-5'-monophosphate dehydrogenase 2 (IMPDH2)	TTTB4UP	IMDH2_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel mycophenolic adenine bis(phosphonate) analogues as potential differentiation agents against human leukemia. J Med Chem. 2002 Jan 31;45(3):703-12.