General Information of the Compound
Compound ID
CP0084971
Compound Name
(3R)-N-(4-fluorophenyl)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-3-carboxamide
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Structure
Formula
C29H28FN9O2S
Molecular Weight
585.669
Canonical SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)Nc4ccc(F)cc4)cc3)nn3cccc23)n[nH]1
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InChI
InChI=1S/C29H28FN9O2S/c1-18-15-25(36-35-18)33-27-24-3-2-13-39(24)37-29(34-27)42-23-10-8-21(9-11-23)31-26(40)17-38-14-12-19(16-38)28(41)32-22-6-4-20(30)5-7-22/h2-11,13,15,19H,12,14,16-17H2,1H3,(H,31,40)(H,32,41)(H2,33,34,35,36,37)/t19-/m1/s1
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InChIKey
AYHJBFRPPDPHQD-LJQANCHMSA-N
Physicochemical Property
logP
4.69382
Rotatable Bonds
9
Heavy Atom Count
42
Polar Areas
132.34
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
9
Complexity
42

"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: 57384509
SID: 136914361
ChEMBL ID
CHEMBL2163393
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: PT01223, Aurora kinase B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 42.2 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 6.9 nM