General Information of the Compound
Compound ID
CP0528650
Compound Name
(S)-6-Amino-2-[(R)-2-[(4-benzoyl-piperazine-1-carbonyl)-amino]-3-(1H-indol-3-yl)-propionylamino]-hexanoic acid tert-butyl ester
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Structure
Formula
C33H44N6O5
Molecular Weight
604.752
Canonical SMILES
CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCN(CC1)C(=O)c1ccccc1
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InChI
InChI=1S/C33H44N6O5/c1-33(2,3)44-31(42)27(15-9-10-16-34)36-29(40)28(21-24-22-35-26-14-8-7-13-25(24)26)37-32(43)39-19-17-38(18-20-39)30(41)23-11-5-4-6-12-23/h4-8,11-14,22,27-28,35H,9-10,15-21,34H2,1-3H3,(H,36,40)(H,37,43)/t27-,28+/m0/s1
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InChIKey
PJSSGYOORDRLIP-WUFINQPMSA-N
Physicochemical Property
logP
3.2021
Rotatable Bonds
11
Heavy Atom Count
44
Polar Areas
149.86
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
44

"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: 44325410
ChEMBL ID
CHEMBL93304
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 = 6.9 nM
   TI
   LI
   LO
   TS
CL000029 GH4C1 Rattus norvegicus (Rat)  1
1
IC50 = 1600 nM
   TI
   LI
   LO
   TS