Details of the Drug

General Information of Drug (ID: DMZSUHY)

• Drug Name: Antanal 2
• Synonyms: antanal 2; CHEMBL454035

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 649.8
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C38H43N5O5
  IUPAC Name: (2R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H](CC4=CC5=CC=CC=C5C=C4)C(=O)N)N)C)O
  InChI: InChI=1S/C38H43N5O5/c1-23-17-29(44)18-24(2)30(23)22-31(39)38(48)43-16-8-13-34(43)37(47)42-33(20-25-9-4-3-5-10-25)36(46)41-32(35(40)45)21-26-14-15-27-11-6-7-12-28(27)19-26/h3-7,9-12,14-15,17-19,31-34,44H,8,13,16,20-22,39H2,1-2H3,(H2,40,45)(H,41,46)(H,42,47)/t31-,32+,33-,34+/m0/s1
  InChIKey: XQWLHPWPDQSALN-GJZXTFMBSA-N
• Cross-matching ID:
  PubChem CID: 44568844
  TTD ID: D0N5TL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

References

• [1] Novel opioid peptide derived antagonists containing (2S)-2-methyl-3-(2,6-dimethyl-4-carbamoylphenyl)propanoic acid [(2S)-Mdcp]. J Med Chem. 2008 Sep 25;51(18):5866-70.