Details of the Drug

General Information of Drug (ID: DM4CNM9)

• Drug Name: SNF-9007
• Synonyms: Snf-9007; CHEMBL407057; BDBM21146; Asp-Tyr-D-Phe-Gly-Trp-NMeNle-Asp-Phe-NH2; (3S)-3-[(2S)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-[(3S)-3-amino-3-formamidopropanoic acid]-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]acetamido}-3-(1H-indol-3-yl)-N-methylpropanamido]hexanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1075.2
  Logarithm of the Partition Coefficient (xlogp); 0.2
  Rotatable Bond Count (rotbonds); 30
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C55H66N10O13
  IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
  Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)N(C)C(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC(=O)O)N
  InChI: InChI=1S/C55H66N10O13/c1-3-4-19-45(54(77)64-43(29-48(70)71)53(76)61-40(49(57)72)24-32-13-7-5-8-14-32)65(2)55(78)44(27-35-30-58-39-18-12-11-17-37(35)39)60-46(67)31-59-51(74)41(25-33-15-9-6-10-16-33)63-52(75)42(26-34-20-22-36(66)23-21-34)62-50(73)38(56)28-47(68)69/h5-18,20-23,30,38,40-45,58,66H,3-4,19,24-29,31,56H2,1-2H3,(H2,57,72)(H,59,74)(H,60,67)(H,61,76)(H,62,73)(H,63,75)(H,64,77)(H,68,69)(H,70,71)/t38-,40-,41+,42-,43-,44-,45-/m0/s1
  InChIKey: IJHCWGDIGBABKC-GDHOWUIUSA-N
• Cross-matching ID:
  PubChem CID: 9898185
  TTD ID: D0W8TS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Inhibitor	[1]
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Inhibitor	[1]
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

References

• [1] Structure-activity relationships of bifunctional peptides based on overlapping pharmacophores at opioid and cholecystokinin receptors. J Med Chem. 2006 May 18;49(10):2868-75.