General Information of the Compound
Compound ID
CP0076148
Compound Name
[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
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Synonyms
(5S,6S,9R)-5-Amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
1289023-67-1
3504AH
997WVV895X
AKOS030526382
BDBM50400098
BMS 927711
BMS-927711
C28H28F2N6O3
CHEMBL2178422
CS-1027
DB12457
DTXSID70156003
EX-A1922
HY-15498
KB-145921
NCGC00378677-01
Rimegepant
Rimegepant (USAN/INN)
Rimegepant [USAN:INN]
SCHEMBL1670580
UNII-997WVV895X
W-5991
ZINC68267814
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Structure
Formula
C28H28F2N6O3
Molecular Weight
534.567
Canonical SMILES
N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)c2ncccc12)c1cccc(F)c1F
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InChI
InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1
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InChIKey
KRNAOFGYEFKHPB-ANJVHQHFSA-N
CAS
1289023-67-1
Physicochemical Property
logP
4.49
Rotatable Bonds
3
Heavy Atom Count
39
Polar Areas
119.13
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 51049968
SID: 118044283
ChEMBL ID
CHEMBL2178422
DrugBank ID
DB12457
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
EC50 = 0.14 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.027 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Rimegepant )
Drug Name Rimegepant
Company Labrys Biologics
Indication
Migraine
Approved
Target(s)
Calcitonin gene-related peptide receptor (CGRPR)
 Target Info 
Antagonist