Details of the Drug

General Information of Drug (ID: DMAYWTI)

• Drug Name: Boc-Tyr(SO3H)-Nle-Gly-Trp-Nle-Asp-Phe-NH2
• Synonyms: CHEMBL384035; Cholecystokinin (27-33), tert-butyloxycarbonyl-nle(28,31)-; Boc-Tyr(SO3H)-Nle-Gly-Trp-Nle-Asp-Phe-NH2; 98640-66-5; Boc-28,31-nle-cck-7; BDNL; Boc-tyr(SO3H)nle-gly-trp-nle-asp-phenh2; t-Boc(nle(28,31))-cck (27-33); AC1MJ67S; DTXSID90243747; tert-Butyloxycarbonyl-28,31-nle-cholecystokinin (27-33); Cholecystokinin (27-33), tert-butyloxycarbonylnorleucyl(28,31)-; BDBM50016425; tert-Butoxycarbonyltyrosyl(sulfo)-norleucyl-glycyl-tryptophyl-norleucyl-aspartyl-phenylalaninamide

Indication

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

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1092.2
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 32
  Hydrogen Bond Donor Count (hbonddonor); 11
  Hydrogen Bond Acceptor Count (hbondacc); 15
• Chemical Identifiers:
  Formula: C52H69N9O15S
  IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
  Canonical SMILES: CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)OC(C)(C)C
  InChI: InChI=1S/C52H69N9O15S/c1-6-8-18-37(57-48(68)40(61-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)46(66)55-30-43(62)56-41(27-33-29-54-36-20-14-13-17-35(33)36)49(69)58-38(19-9-7-2)47(67)60-42(28-44(63)64)50(70)59-39(45(53)65)25-31-15-11-10-12-16-31/h10-17,20-24,29,37-42,54H,6-9,18-19,25-28,30H2,1-5H3,(H2,53,65)(H,55,66)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,63,64)(H,72,73,74)/t37-,38-,39-,40-,41-,42-/m0/s1
  InChIKey: CSXIDZJPJYRGSK-UJKKYYSESA-N
• Cross-matching ID:
  PubChem CID: 3086453
  CAS Number: 98640-66-5
  TTD ID: D01FHK

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]

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
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

References

• [1] Synthesis and binding affinities of cyclic and related linear analogues of CCK8 selective for central receptors. J Med Chem. 1989 Jun;32(6):1184-90.