3-(4-Amino-5-oxo-5H-chromeno[4,3-d]pyrimidin-2-yl)phenyl 4-(trifluoromethyl)benzenesulfonate

ID: ALA5272341

Max Phase: Preclinical

Molecular Formula: C24H14F3N3O5S

Molecular Weight: 513.45

Names and Identifiers

Canonical SMILES:  Nc1nc(-c2cccc(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)nc2c1c(=O)oc1ccccc12

Standard InChI:  InChI=1S/C24H14F3N3O5S/c25-24(26,27)14-8-10-16(11-9-14)36(32,33)35-15-5-3-4-13(12-15)22-29-20-17-6-1-2-7-18(17)34-23(31)19(20)21(28)30-22/h1-12H,(H2,28,29,30)

Standard InChI Key:  FYOCJUFRTJWOAT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5272341

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 513.45

Molecular Weight (Monoisotopic): 513.0606

AlogP: 4.77

#Rotatable Bonds: 4

Polar Surface Area: 125.38

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.29

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.96

References

1. Lv N, Sun M, Liu C, Li J..  (2017)  Design and synthesis of 2-phenylpyrimidine coumarin derivatives as anticancer agents.,  27  (19): [PMID:28888820] [10.1016/j.bmcl.2017.08.044]

Source

Source(1):

• Scientific Literature