General Information of the Compound
Compound ID
CP0184709
Compound Name
(R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-yl)-N-(3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-(piperidin-1-yl)piperidin-1-yl)propan-2-yl)piperidine-1-carboxamide
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Synonyms
(R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-yl)-N-(3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-(piperidin-1-yl)piperidin-1-yl)propan-2-yl)piperidine-1-carboxamide
1-Piperidinecarboxamide, N-((1R)-2-(1,4'-bipiperidin)-1'-yl-1-((7-methyl-1H-indazol-5-yl)methyl)-2-oxoethyl)-4-(8-fluoro-1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-
1050381-35-5
69MB5VHL5J
BDBM50268484
BMS 694153
BMS-694153
CHEMBL450668
UNII-69MB5VHL5J
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Structure
Formula
C35H45FN8O3
Molecular Weight
644.796
Canonical SMILES
Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3cccc(F)c3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
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InChI
InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-31(23)26)20-30(33(45)42-14-8-27(9-15-42)41-12-3-2-4-13-41)38-34(46)43-16-10-28(11-17-43)44-22-25-6-5-7-29(36)32(25)39-35(44)47/h5-7,18-19,21,27-28,30H,2-4,8-17,20,22H2,1H3,(H,37,40)(H,38,46)(H,39,47)/t30-/m1/s1
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InChIKey
HBOINTMVWRSZQS-SSEXGKCCSA-N
Physicochemical Property
logP
4.62012
Rotatable Bonds
6
Heavy Atom Count
47
Polar Areas
116.91
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
47

"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: 44593666
ChEMBL ID
CHEMBL450668
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 0.026 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.013 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.013 nM
Clinical Information about the Compound
Drug 1 ( BMS-694153 )
Drug Name BMS-694153
Indication
Migraine
Investigative
Target(s)
Debrisoquine 4-hydroxylase (CYP2D6)
 Target Info 
Inhibitor
Calcitonin gene-related peptide receptor (CGRPR)
 Target Info 
Inhibitor