General Information of the Compound
Compound ID
CP0203396
Compound Name
2-[(3S,4S)-3-(cyclopropylmethoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
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Structure
Formula
C26H30N8O3S
Molecular Weight
534.646
Canonical SMILES
Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)OCC4CC4)cc3)nn3cccc23)n[nH]1
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InChI
InChI=1S/C26H30N8O3S/c1-16-11-23(31-30-16)28-25-20-3-2-10-34(20)32-26(29-25)38-19-8-6-18(7-9-19)27-24(36)14-33-12-21(35)22(13-33)37-15-17-4-5-17/h2-3,6-11,17,21-22,35H,4-5,12-15H2,1H3,(H,27,36)(H2,28,29,30,31,32)/t21-,22-/m0/s1
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InChIKey
XQBLYDOGTIKRAE-VXKWHMMOSA-N
Physicochemical Property
logP
3.06582
Rotatable Bonds
10
Heavy Atom Count
38
Polar Areas
132.7
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
10
Complexity
38

"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: 53340111
SID: 125005035
ChEMBL ID
CHEMBL1822653
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 = 23 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 2 nM