General Information of the Compound
Compound ID
CP0003456
Compound Name
2-[(8R)-8-(3,5-difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl]-N-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
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Synonyms
(8R)-8-(3,5-Difluorophenyl)-10-oxo-n-[(2r)-1,1',2',3-tetrahydro-2'-oxospiro[2h-indene-2,3'-[3h]pyrrolo[2,3-b]pyridin]-5-yl]-6,9-diazaspiro[4.5]decane-9-acetamide hydrochloride
2-((R)-8-(3,5-Difluorophenyl)-10-oxo-6,9-diazaspiro[4.5]decan-9-yl)-N-((R)-2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-Pyrrolo[2,3-b]pyridin]-5-yl)acetamide hydrochloride
957116-20-0
MK 3207 hydrochloride
MK-3207
MK-3207 (Hydrochloride)
MK-3207 HCl
MK-3207 HCl salt
MK-3207 Hydrochloride
MK-3207(Hydrochloride)
MK3207
MK3207 HCl
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Structure
Formula
C31H29F2N5O3
Molecular Weight
557.601
Canonical SMILES
Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31
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InChI
InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
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InChIKey
AZAANWYREOQRFB-SETSBSEESA-N
CAS
957118-49-9
Physicochemical Property
logP
3.7729
Rotatable Bonds
4
Heavy Atom Count
41
Polar Areas
103.43
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
41

"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: 25019940
SID: 56363658
ChEMBL ID
CHEMBL1910936
DrugBank ID
DB12424
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: PT04285, Calcitonin gene-related peptide 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.12 nM
   TI
   LI
   LO
   TS
CL000074 SK-N-MC Homo sapiens (Human)  1
1
Ki = 0.024 nM
   TI
   LI
   LO
   TS
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 = 0.021 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.021 nM
Clinical Information about the Compound
Drug 1 ( MK-3207 )
Drug Name MK-3207
Company Merck & Co Inc
Indication
Migraine
Phase 2
Target(s)
Calcitonin gene-related peptide receptor (CGRPR)
Antagonist