General Information of the Compound
Compound ID
CP0445746
Compound Name
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-{[4-(acetamidomethyl)phenyl]formamido}-3-phenylpropanamido]acetamido}-4-methylpentanamide
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Structure
Formula
C44H57N11O7
Molecular Weight
852.01
Canonical SMILES
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CNC(C)=O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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InChI
InChI=1S/C44H57N11O7/c1-26(2)20-36(43(62)53-34(14-9-19-48-44(46)47)42(61)54-35(39(45)58)22-31-24-50-33-13-8-7-12-32(31)33)52-38(57)25-51-41(60)37(21-28-10-5-4-6-11-28)55-40(59)30-17-15-29(16-18-30)23-49-27(3)56/h4-8,10-13,15-18,24,26,34-37,50H,9,14,19-23,25H2,1-3H3,(H2,45,58)(H,49,56)(H,51,60)(H,52,57)(H,53,62)(H,54,61)(H,55,59)(H4,46,47,48)/t34-,35-,36-,37-/m0/s1
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InChIKey
AUDHYEXWYCFYNQ-BQYLNSIHSA-N
Physicochemical Property
logP
0.5434
Rotatable Bonds
23
Heavy Atom Count
62
Polar Areas
297.88
Hydrogen Bond Donor Count
10
Hydrogen Bond Acceptor Count
8
Complexity
62

"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: 16735542
SID: 26693706
ChEMBL ID
CHEMBL440431
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: PT02017, KiSS-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.99 nM
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   LI
   LO
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