General Information of the Compound
Compound ID
CP0199771
Compound Name
(S)-[(S)-5-(3-Butyl-phenyl)-2-oxo-1-(2,4,6-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
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Structure
Formula
C34H33F3N4O4
Molecular Weight
618.656
Canonical SMILES
CCCCc1cccc(c1)[C@@]1(NCC(=O)N(Cc2c(F)cc(F)cc2F)c2ccccc12)[C@H](Oc1nc(C)cc(C)n1)C(O)=O
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InChI
InChI=1S/C34H33F3N4O4/c1-4-5-9-22-10-8-11-23(15-22)34(31(32(43)44)45-33-39-20(2)14-21(3)40-33)26-12-6-7-13-29(26)41(30(42)18-38-34)19-25-27(36)16-24(35)17-28(25)37/h6-8,10-17,31,38H,4-5,9,18-19H2,1-3H3,(H,43,44)/t31-,34+/m1/s1
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InChIKey
XIKMSNPORKHQQQ-FJQKOURKSA-N
Physicochemical Property
logP
5.76554
Rotatable Bonds
10
Heavy Atom Count
45
Polar Areas
104.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
45

"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: 11308052
SID: 16396553
ChEMBL ID
CHEMBL330354
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: PT01783, Endothelin receptor type B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 33.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT01372, Endothelin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 13.9 nM
   TI
   LI
   LO
   TS