General Information of the Compound
Compound ID
CP0449104
Compound Name
(S)-2-[(S)-3-(3-Fluoro-phenyl)-2-(toluene-4-sulfonylamino)-propionylamino]-5-guanidino-pentanoic acid methyl ester
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Structure
Formula
C23H30FN5O5S
Molecular Weight
507.588
Canonical SMILES
COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(F)c1)NS(=O)(=O)c1ccc(C)cc1
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InChI
InChI=1S/C23H30FN5O5S/c1-15-8-10-18(11-9-15)35(32,33)29-20(14-16-5-3-6-17(24)13-16)21(30)28-19(22(31)34-2)7-4-12-27-23(25)26/h3,5-6,8-11,13,19-20,29H,4,7,12,14H2,1-2H3,(H,28,30)(H4,25,26,27)/t19-,20-/m0/s1
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InChIKey
STMYBCNSAXFTCM-PMACEKPBSA-N
Physicochemical Property
logP
0.73512
Rotatable Bonds
12
Heavy Atom Count
35
Polar Areas
165.97
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 44325456
ChEMBL ID
CHEMBL330248
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
CL000029 GH4C1 Rattus norvegicus (Rat)  1
1
IC50 = 6500 nM
   TI
   LI
   LO
   TS
CL000020 Neuro-2a Mus musculus (Mouse)  1
1
IC50 > 2000 nM
   TI
   LI
   LO
   TS