General Information of the Compound
Compound ID
CP0221331
Compound Name
(S)-3-{(S)-2-[(S)-2-(2-{(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(4-sulfooxy-phenyl)-propionylamino]-hexanoylamino}-acetylamino)-3-(1H-indol-3-yl)-propionylamino]-hexanoylamino}-N-((S)-1-carbamoyl-2-phenyl-ethyl)-succinamic acid
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Synonyms
98640-66-5
AC1MJ67S
BDBM50016425
BDNL
Boc-28,31-nle-cck-7
Boc-Tyr(SO3H)-Nle-Gly-Trp-Nle-Asp-Phe-NH2
Boc-tyr(SO3H)nle-gly-trp-nle-asp-phenh2
CHEMBL384035
Cholecystokinin (27-33), tert-butyloxycarbonyl-nle(28,31)-
Cholecystokinin (27-33), tert-butyloxycarbonylnorleucyl(28,31)-
DTXSID90243747
t-Boc(nle(28,31))-cck (27-33)
tert-Butoxycarbonyltyrosyl(sulfo)-norleucyl-glycyl-tryptophyl-norleucyl-aspartyl-phenylalaninamide
tert-Butyloxycarbonyl-28,31-nle-cholecystokinin (27-33)
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Structure
Formula
C52H69N9O15S
Molecular Weight
1092.239
Canonical SMILES
CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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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
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InChIKey
CSXIDZJPJYRGSK-UJKKYYSESA-N
CAS
98640-66-5
Physicochemical Property
logP
2.1513
Rotatable Bonds
30
Heavy Atom Count
77
Polar Areas
372.71
Hydrogen Bond Donor Count
11
Hydrogen Bond Acceptor Count
13
Complexity
77

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 3086453
SID: 15461035
ChEMBL ID
CHEMBL384035
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 0.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Boc-Tyr(SO3H)-Nle-Gly-Trp-Nle-Asp-Phe-NH2 )
Drug Name Boc-Tyr(SO3H)-Nle-Gly-Trp-Nle-Asp-Phe-NH2
Target(s)
Cholecystokinin receptor type A (CCKAR)
 Target Info 
Inhibitor