Details of the Drug

General Information of Drug (ID: DMY4QE6)

• Drug Name: H-D-Tca-c[Cys-Tyr-D-Trp-Arg-Thr-Pen]-Thr-NH2

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1082.3
  Logarithm of the Partition Coefficient (xlogp); -1
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 14
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C47H63N13O11S3
  IUPAC Name: (4S,7R,10S,13S,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-19-(2H-1,4-thiazine-5-carbonylamino)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
  Canonical SMILES: C[C@H]([C@@H]1C(=O)N[C@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C5=CSCC=N5)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O
  InChI: InChI=1S/C47H63N13O11S3/c1-23(61)35(38(48)64)58-45(71)37-47(3,4)74-73-22-34(57-42(68)33-21-72-17-16-51-33)43(69)55-31(18-25-11-13-27(63)14-12-25)40(66)56-32(19-26-20-53-29-9-6-5-8-28(26)29)41(67)54-30(10-7-15-52-46(49)50)39(65)59-36(24(2)62)44(70)60-37/h5-6,8-9,11-14,16,20-21,23-24,30-32,34-37,53,61-63H,7,10,15,17-19,22H2,1-4H3,(H2,48,64)(H,54,67)(H,55,69)(H,56,66)(H,57,68)(H,58,71)(H,59,65)(H,60,70)(H4,49,50,52)/t23-,24-,30+,31+,32+,34+,35+,36-,37+/m1/s1
  InChIKey: AVXONNNWRZHIKA-HVLWERHHSA-N
• Cross-matching ID:
  PubChem CID: 91931233
  TTD ID: D0Q0UQ

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] Opiate aromatic pharmacophore structure-activity relationships in CTAP analogues determined by topographical bias, two-dimensional NMR, and biologi... J Med Chem. 2000 Feb 24;43(4):569-80.