3-Acetyl-4-(4-ethylpiperazin-1-yl)-7-((5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl)amino)-2H-chromen-2-one

ID: ALA4779614

PubChem CID: 162662953

Max Phase: Preclinical

Molecular Formula: C28H27F2N5O4

Molecular Weight: 535.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2c(C(C)=O)c(=O)oc3cc(Nc4ncc(F)c(-c5ccc(F)cc5OC)n4)ccc23)CC1

Standard InChI:  InChI=1S/C28H27F2N5O4/c1-4-34-9-11-35(12-10-34)26-20-8-6-18(14-23(20)39-27(37)24(26)16(2)36)32-28-31-15-21(30)25(33-28)19-7-5-17(29)13-22(19)38-3/h5-8,13-15H,4,9-12H2,1-3H3,(H,31,32,33)

Standard InChI Key:  FENPXPBUKNHHHM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779614

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 535.55

Molecular Weight (Monoisotopic): 535.2031

AlogP: 4.62

#Rotatable Bonds: 7

Polar Surface Area: 100.80

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.97

CX Basic pKa: 6.79

CX LogP: 3.69

CX LogD: 3.59

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.11

References

1. Xu J,Li H,Wang X,Huang J,Li S,Liu C,Dong R,Zhu G,Duan C,Jiang F,Zhang Y,Zhu Y,Zhang T,Chen Y,Tang W,Lu T.  (2020)  Discovery of coumarin derivatives as potent and selective cyclin-dependent kinase 9 (CDK9) inhibitors with high antitumour activity.,  200  [PMID:32447197] [10.1016/j.ejmech.2020.112424]

Source

Source(1):

• Scientific Literature