General Information of the Compound
Compound ID
CP0158653
Compound Name
Pimasertib
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Synonyms
(S)-N-(2,3-dihydroxypropyl)-3-(2-fluoro-4-iodophenylamino)isonicotinamide
1204531-26-9
1236699-92-5
6ON9RK82AL
AS 703026
AS-703026
AS703026
C15H15FIN3O3
MSC1936369B
N-((2S)-2,3-dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)pyridine-4-carboxamide
N-[(2S)-2,3-Dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]-4-pyridinecarboxamide
N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodo-anilino)pyridine-4-carboxamide
Pimasertib
Pimasertib (AS-703026)
Pimasertib [USAN:INN]
UNII-6ON9RK82AL
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Structure
Formula
C15H15FIN3O3
Molecular Weight
431.205
Canonical SMILES
OC[C@@H](O)CNC(=O)c1ccncc1Nc1ccc(I)cc1F
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InChI
InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1
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InChIKey
VIUAUNHCRHHYNE-JTQLQIEISA-N
CAS
1236699-92-5
Physicochemical Property
logP
1.6519
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
94.48
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 44187362
SID: 85183024
ChEMBL ID
CHEMBL2107832
DrugBank ID
DB14904
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: PT01080, Dual specificity mitogen-activated protein kinase kinase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000163 COLO 205
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 1.81 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.39 nM
Clinical Information about the Compound
Drug 1 ( MSC1936369B )
Drug Name MSC1936369B
Company EMD Serono
Indication
Colorectal cancer
Phase 2