General Information of the Compound
Compound ID
CP0960929
Compound Name
(S)-1-((S)-2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-hydroxypropanamido)-5-guanidinopentanamido)-3-methylbutanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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Formula
C39H58N12O9
Molecular Weight
838.968
Canonical SMILES
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
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InChI
InChI=1S/C39H58N12O9/c1-22(2)31(49-33(54)26(11-6-14-44-39(41)42)46-34(55)28(20-52)48-32(53)25(40)18-24-19-43-21-45-24)37(58)50-15-7-12-29(50)35(56)47-27(17-23-9-4-3-5-10-23)36(57)51-16-8-13-30(51)38(59)60/h3-5,9-10,19,21-22,25-31,52H,6-8,11-18,20,40H2,1-2H3,(H,43,45)(H,46,55)(H,47,56)(H,48,53)(H,49,54)(H,59,60)(H4,41,42,44)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
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InChIKey
CLPNUAZARXELSV-XIJWKTHWSA-N
Physicochemical Property
logP
-2.56043
Rotatable Bonds
21
Heavy Atom Count
60
Polar Areas
331.15
Hydrogen Bond Donor Count
11
Hydrogen Bond Acceptor Count
11
Complexity
60

"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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ChEMBL ID
CHEMBL4777377
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: PT05078, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS