General Information of the Compound
Compound ID
CP0873900
Compound Name
(5R*)-N5-(2-(3,4-Dimethylphenyl)ethyl)-(6R*)-N6-(4-pyrrolidino-butyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide, formate salt
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Structure
Formula
C30H43N3O4
Molecular Weight
509.691
Canonical SMILES
Cc1ccc(CCNC(=O)[C@H]2[C@H](C(=O)NCCCCN3CCCC3)[C@H]3C=C[C@@H]2C32CC2)cc1C.O=CO
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InChI
InChI=1S/C29H41N3O2.CH2O2/c1-20-7-8-22(19-21(20)2)11-15-31-28(34)26-24-10-9-23(29(24)12-13-29)25(26)27(33)30-14-3-4-16-32-17-5-6-18-32;2-1-3/h7-10,19,23-26H,3-6,11-18H2,1-2H3,(H,30,33)(H,31,34);1H,(H,2,3)/t23-,24+,25-,26-;/m1./s1
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InChIKey
ZVBMJSXPALHZQG-QJRGHEQESA-N
Physicochemical Property
logP
3.48354
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
98.74
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 127024443
ChEMBL ID
CHEMBL3729899
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: PT00605, FML2_HUMAN
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 103 nM
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Protein ID: PT02590, N-formyl peptide receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 25000 nM
   TI
   LI
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   TS