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

ID: ALA4778363

PubChem CID: 155677579

Max Phase: Preclinical

Molecular Formula: C27H26FN5O4

Molecular Weight: 503.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCN(C)CC4)c(C(C)=O)c(=O)oc3c2)n1

Standard InChI:  InChI=1S/C27H26FN5O4/c1-16(34)24-25(33-12-10-32(2)11-13-33)20-7-5-18(15-23(20)37-26(24)35)30-27-29-9-8-21(31-27)19-6-4-17(28)14-22(19)36-3/h4-9,14-15H,10-13H2,1-3H3,(H,29,30,31)

Standard InChI Key:  XZKBHFRAGXAXSC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 31 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4778363

   ---

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: 503.53

Molecular Weight (Monoisotopic): 503.1969

AlogP: 4.10

#Rotatable Bonds: 6

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: 12.63

CX Basic pKa: 6.54

CX LogP: 3.19

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.04

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