General Information of the Compound
Compound ID
CP0463363
Compound Name
(S)-6-Amino-2-((R)-3-(1H-indol-3-yl)-2-{[4-(2-oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carbonyl]-amino}-propionylamino)-hexanoic acid tert-butyl ester
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Structure
Formula
C34H45N7O5
Molecular Weight
631.778
Canonical SMILES
CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O
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InChI
InChI=1S/C34H45N7O5/c1-34(2,3)46-31(43)27(13-8-9-17-35)37-30(42)28(20-22-21-36-25-11-5-4-10-24(22)25)39-32(44)40-18-15-23(16-19-40)41-29-14-7-6-12-26(29)38-33(41)45/h4-7,10-12,14,21,23,27-28,36H,8-9,13,15-20,35H2,1-3H3,(H,37,42)(H,38,45)(H,39,44)/t27-,28+/m0/s1
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InChIKey
ADYQFEKYBQAYOX-WUFINQPMSA-N
Physicochemical Property
logP
3.7242
Rotatable Bonds
11
Heavy Atom Count
46
Polar Areas
167.34
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
Complexity
46

"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: 44325477
ChEMBL ID
CHEMBL93859
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: PT01505, Somatostatin receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000020 Neuro-2a Mus musculus (Mouse)  1
1
IC50 = 0.26 nM
   TI
   LI
   LO
   TS
CL000029 GH4C1 Rattus norvegicus (Rat)  1
1
IC50 = 6.5 nM
   TI
   LI
   LO
   TS