Details of the Drug

General Information of Drug (ID: DMUC0F5)

• Drug Name: G(D-Pen)-G-H-R-G-D-L-R-C-A
• Synonyms: CHEMBL437813; G(D-Pen)-G-H-R-G-D-L-R-C-A

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1170.3
  Logarithm of the Partition Coefficient (xlogp); -8.6
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 18
  Hydrogen Bond Acceptor Count (hbondacc); 20
• Chemical Identifiers:
  Formula: C45H75N19O14S2
  IUPAC Name: (2S)-2-[[(4R,7S,10R,13S,19S,22R,31S)-31-amino-13-(carboxymethyl)-7,19-bis[3-(diaminomethylideneamino)propyl]-22-(1H-imidazol-5-ylmethyl)-32,32-dimethyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carbonyl]amino]propanoic acid
  Canonical SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H]1CSSC([C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC(C)C)CC(=O)O)CCCN=C(N)N)CC2=CN=CN2)N)(C)C
  InChI: InChI=1S/C45H75N19O14S2/c1-21(2)12-26-37(72)62-25(9-7-11-53-44(49)50)36(71)64-29(40(75)58-22(3)42(77)78)19-79-80-45(4,5)34(46)41(76)56-16-30(65)54-17-31(66)59-27(13-23-15-51-20-57-23)38(73)61-24(8-6-10-52-43(47)48)35(70)55-18-32(67)60-28(14-33(68)69)39(74)63-26/h15,20-22,24-29,34H,6-14,16-19,46H2,1-5H3,(H,51,57)(H,54,65)(H,55,70)(H,56,76)(H,58,75)(H,59,66)(H,60,67)(H,61,73)(H,62,72)(H,63,74)(H,64,71)(H,68,69)(H,77,78)(H4,47,48,52)(H4,49,50,53)/t22-,24-,25-,26+,27+,28-,29-,34-/m0/s1
  InChIKey: RGCFJZZTHIGGDJ-UHZMXWKHSA-N
• Cross-matching ID:
  PubChem CID: 44379110
  TTD ID: D06LUT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin alpha-V (ITGAV)	TTT1R2L	ITAV_HUMAN	Inhibitor	[1]

References

• [1] Design and synthesis of novel cyclic RGD-containing peptides as highly potent and selective integrin alpha IIb beta 3 antagonists. J Med Chem. 1994 Jan 7;37(1):1-8.