General Information of the Compound
Compound ID
CP0406553
Compound Name
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-4-methyl-2-{2-[(2S)-2-[(2,3,4,5,6-pentafluorophenyl)formamido]-3-phenylpropanamido]acetamido}pentanamide
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Structure
Formula
C41H47F5N10O6
Molecular Weight
870.881
Canonical SMILES
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)c(F)c(F)c(F)c1F)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/C41H47F5N10O6/c1-20(2)15-27(39(61)54-25(13-8-14-50-41(48)49)38(60)55-26(36(47)58)17-22-18-51-24-12-7-6-11-23(22)24)53-29(57)19-52-37(59)28(16-21-9-4-3-5-10-21)56-40(62)30-31(42)33(44)35(46)34(45)32(30)43/h3-7,9-12,18,20,25-28,51H,8,13-17,19H2,1-2H3,(H2,47,58)(H,52,59)(H,53,57)(H,54,61)(H,55,60)(H,56,62)(H4,48,49,50)/t25-,26-,27-,28-/m0/s1
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InChIKey
MOVZMIZZWQYIST-LJWNLINESA-N
Physicochemical Property
logP
1.6028
Rotatable Bonds
21
Heavy Atom Count
62
Polar Areas
268.78
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
7
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: 16735780
SID: 26693961
ChEMBL ID
CHEMBL415221
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 > 100 nM
   TI
   LI
   LO
   TS