General Information of the Compound
Compound ID
CP0391983
Compound Name
5-Amino-1H-[1,2,4]triazole-3-carboxylic acid {(S)-1-[(S)-1-((S)-1-carbamoyl-2-cyclohexyl-ethylcarbamoyl)-4-guanidino-butylcarbamoyl]-2-cyclohexyl-ethyl}-amide
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Structure
Formula
C27H47N11O4
Molecular Weight
589.746
Canonical SMILES
NC(=N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nnc(N)[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
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InChI
InChI=1S/C27H47N11O4/c28-21(39)19(14-16-8-3-1-4-9-16)34-23(40)18(12-7-13-32-26(29)30)33-24(41)20(15-17-10-5-2-6-11-17)35-25(42)22-36-27(31)38-37-22/h16-20H,1-15H2,(H2,28,39)(H,33,41)(H,34,40)(H,35,42)(H4,29,30,32)(H3,31,36,37,38)/t18-,19-,20-/m0/s1
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InChIKey
WQTZJELXGNLWGB-UFYCRDLUSA-N
Physicochemical Property
logP
0.14427
Rotatable Bonds
15
Heavy Atom Count
42
Polar Areas
259.88
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
8
Complexity
42

"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: 44280877
ChEMBL ID
CHEMBL33820
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: PT01871, Proteinase-activated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000812 CHRF Homo sapiens (Human)  1
1
IC50 = 2000 nM
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   LI
   LO
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