7-((4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl)amino)-4-morpholino-3-propionyl-2H-chromen-2-one

ID: ALA4779517

PubChem CID: 155677630

Max Phase: Preclinical

Molecular Formula: C27H25FN4O5

Molecular Weight: 504.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc(F)cc4OC)n3)cc2oc1=O

Standard InChI:  InChI=1S/C27H25FN4O5/c1-3-21(33)24-25(32-10-12-36-13-11-32)19-7-5-17(15-23(19)37-26(24)34)30-27-29-9-8-20(31-27)18-6-4-16(28)14-22(18)35-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,29,30,31)

Standard InChI Key:  FDDRHWAVGSBKFR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.7506  -13.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 36  1  0
  6 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779517

   ---

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: 504.52

Molecular Weight (Monoisotopic): 504.1809

AlogP: 4.57

#Rotatable Bonds: 7

Polar Surface Area: 106.79

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.63

CX Basic pKa: 1.62

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.13

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