General Information of the Compound
Compound ID
CP0004075
Compound Name
(1S,3R)-3-acetamido-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide
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Synonyms
(1S,3R)-3-Acetamido-N-(5-chloro-4-(5,5-dimethyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl)cyclohexanecarboxamide
2057509-72-3
AVIWDYSJSPOOAR-LSDHHAIUSA-N
AZD-4573,AZD4573,AZD 4573
AZD4573
CS-0043316
HY-112088
SCHEMBL18338402
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Structure
Formula
C22H28ClN5O2
Molecular Weight
429.952
Canonical SMILES
CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)Nc1cc(-c2cnn3CC(C)(C)Cc23)c(Cl)cn1
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InChI
InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
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InChIKey
AVIWDYSJSPOOAR-LSDHHAIUSA-N
CAS
2057509-72-3
Physicochemical Property
logP
3.8142
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
88.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 124155204
ChEMBL ID
CHEMBL4462530
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: PT01235, Cyclin-dependent kinase 9
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000091 MV4-11
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 13.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000083 MCF-7
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 13.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 > 3000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 4 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000483 OPM-2
 Cell Line Info 
Homo sapiens (Human)  1
1
GI50 = 23 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( AZD4573 )
Drug Name AZD4573
Company AstraZeneca Wilmington, DE
Indication
Haematological malignancy
Phase 1
Target(s)
Cyclin-dependent kinase 9 (CDK9)
 Target Info 
Inhibitor