General Information of the Compound
Compound ID
CP0327608
Compound Name
(S)-N-benzyl-N-(2-(3-methyl-2,5-dioxo-1',3'-dihydrospiro[imidazolidine-4,2'-indene]-5'-ylamino)-2-oxoethyl)pivalamide
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Structure
Formula
C26H30N4O4
Molecular Weight
462.55
Canonical SMILES
CN1C(=O)NC(=O)[C@@]11Cc2ccc(NC(=O)CN(Cc3ccccc3)C(=O)C(C)(C)C)cc2C1
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InChI
InChI=1S/C26H30N4O4/c1-25(2,3)23(33)30(15-17-8-6-5-7-9-17)16-21(31)27-20-11-10-18-13-26(14-19(18)12-20)22(32)28-24(34)29(26)4/h5-12H,13-16H2,1-4H3,(H,27,31)(H,28,32,34)/t26-/m0/s1
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InChIKey
CRXOAPVFOGTLOS-SANMLTNESA-N
Physicochemical Property
logP
2.719
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
98.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 45485625
ChEMBL ID
CHEMBL571823
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: PT01670, Calcitonin gene-related peptide type 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1.9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.9 nM
Protein ID: PT01379, Dual specificity mitogen-activated protein kinase kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000624 B6 Homo sapiens (Human)  1
1
Ki = 710 nM
   TI
   LI
   LO
   TS