General Information of the Compound
Compound ID
CP0124495
Compound Name
(S)-3-((S)-2-{[(S)-2-Acetylamino-3-(1H-indol-3-yl)-propionyl]-methyl-amino}-propionylamino)-N-((S)-1-carbamoyl-2-phenyl-ethyl)-succinamic acid
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Structure
Formula
C30H36N6O7
Molecular Weight
592.653
Canonical SMILES
C[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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InChI
InChI=1S/C30H36N6O7/c1-17(36(3)30(43)25(33-18(2)37)14-20-16-32-22-12-8-7-11-21(20)22)28(41)35-24(15-26(38)39)29(42)34-23(27(31)40)13-19-9-5-4-6-10-19/h4-12,16-17,23-25,32H,13-15H2,1-3H3,(H2,31,40)(H,33,37)(H,34,42)(H,35,41)(H,38,39)/t17-,23-,24-,25-/m0/s1
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InChIKey
XOGJUNSORVLOQY-JEQOYQROSA-N
Physicochemical Property
logP
0.2343
Rotatable Bonds
14
Heavy Atom Count
43
Polar Areas
203.79
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
6
Complexity
43

"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: 44283660
ChEMBL ID
CHEMBL431899
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 7000 nM
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