Details of the Drug

General Information of Drug (ID: DMGDZ6Q)

• Drug Name: Antanal 1
• Synonyms: antanal 1; CHEMBL507442

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 688.8
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C40H44N6O5
  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]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](CC5=CC6=CC=CC=C6C=C5)C(=O)N)N)C)O
  InChI: InChI=1S/C40H44N6O5/c1-23-16-29(47)17-24(2)31(23)21-32(41)40(51)46-15-7-12-36(46)39(50)45-35(20-28-22-43-33-11-6-5-10-30(28)33)38(49)44-34(37(42)48)19-25-13-14-26-8-3-4-9-27(26)18-25/h3-6,8-11,13-14,16-18,22,32,34-36,43,47H,7,12,15,19-21,41H2,1-2H3,(H2,42,48)(H,44,49)(H,45,50)/t32-,34+,35-,36+/m0/s1
  InChIKey: RVBUBWGVXJZPJO-GIFUDOJISA-N
• Cross-matching ID:
  PubChem CID: 44568843
  TTD ID: D03VSJ

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.