3-Acetyl-7-((4-(2,3-dimethoxyphenyl)pyrimidin-2-yl)amino)-4-morpholino-2H-chromen-2-one

ID: ALA4777326

PubChem CID: 155677588

Max Phase: Preclinical

Molecular Formula: C27H26N4O6

Molecular Weight: 502.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2ccnc(Nc3ccc4c(N5CCOCC5)c(C(C)=O)c(=O)oc4c3)n2)c1OC

Standard InChI:  InChI=1S/C27H26N4O6/c1-16(32)23-24(31-11-13-36-14-12-31)19-8-7-17(15-22(19)37-26(23)33)29-27-28-10-9-20(30-27)18-5-4-6-21(34-2)25(18)35-3/h4-10,15H,11-14H2,1-3H3,(H,28,29,30)

Standard InChI Key:  ZZGFQYIGNMDOFG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4777326

   ---

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: 502.53

Molecular Weight (Monoisotopic): 502.1852

AlogP: 4.05

#Rotatable Bonds: 7

Polar Surface Area: 116.02

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.62

CX Basic pKa: 1.48

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.80

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