Details of the Drug

General Information of Drug (ID: DM4FR71)

Drug Name

muramyl dipeptide

Synonyms

Muramyl Dipeptide; N-Acetylmuramyl-L-alanyl-D-isoglutamine; muramyldipeptide; CHEBI:59414; MurNAc-L-Ala-gamma-D-Glu; Acetylmuramyl-L-alanyl-D-isoglutamine; Acetylmuramyl-alanyl-isoglutamine; 87420-48-2; 53678-77-6; (4r)-4-[[(2s)-2-[[(2r)-2-[(2r,3s,4r,5r,6r)-5-Acetamido-2-(Hydroxymethyl)-3,6-Bis(Oxidanyl)oxan-4-Yl]oxypropanoyl]amino]propanoyl]amino]-5-Azanyl-5-Oxidanylidene-Pentanoic Acid

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): 4

Molecular Weight (mw)

492.5

Topological Polar Surface Area (xlogp)

-3.7

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C19H32N4O11
IUPAC Name: (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
Canonical SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
InChI: InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1
InChIKey: BSOQXXWZTUDTEL-ZUYCGGNHSA-N

Cross-matching ID

PubChem CID: 451714
ChEBI ID: CHEBI:59414
CAS Number: 87420-48-2
TTD ID: D05UGC
VARIDT ID: DR01361

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
NLR pyrin domain containing 1 (NLRP1)	TTQX29T	NLRP1_HUMAN	Agonist	[2]
Pattern recognition receptor NOD2 (NOD2)	TTYPUHA	NOD2_HUMAN	Agonist	[3]

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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: 5024).
2	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. (Target id: 1768).
3	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. (Target id: 1763).
4	DOI: 10.1371/journal.pone.0087712
5	Company reprot (Spring Bank Pharmaceuticals) (drug: SB 9200)