General Information of the Compound
Compound ID
CP0430110
Compound Name
Bombesin analogue
    Show/Hide
Structure
Formula
C51H72N10O12
Molecular Weight
1017.195
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(O)=O
    Show/Hide
InChI
InChI=1S/C51H72N10O12/c1-28(2)20-36(54-47(68)40(24-34-25-52-27-53-34)56-45(66)38(22-32-12-9-8-10-13-32)57-49(70)42-14-11-19-61(42)31(7)63)44(65)55-37(21-29(3)4)48(69)60-43(30(5)6)50(71)58-39(23-33-15-17-35(64)18-16-33)46(67)59-41(26-62)51(72)73/h8-10,12-13,15-18,25,27-30,36-43,62,64H,11,14,19-24,26H2,1-7H3,(H,52,53)(H,54,68)(H,55,65)(H,56,66)(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,72,73)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
    Show/Hide
InChIKey
CDIMJEGYWSSELL-AQJXLSMYSA-N
Physicochemical Property
logP
0.3728
Rotatable Bonds
27
Heavy Atom Count
73
Polar Areas
330.45
Hydrogen Bond Donor Count
11
Hydrogen Bond Acceptor Count
12
Complexity
73

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44322138
ChEMBL ID
CHEMBL269432
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: PT02814, Gastrin-releasing peptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT02963, Neuromedin-B receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 2.1 nM
   TI
   LI
   LO
   TS