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

ID: ALA5289403

Max Phase: Preclinical

Molecular Formula: C24H17N3O6S

Molecular Weight: 475.48

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)Oc2cccc(-c3nc(N)c4c(=O)oc5ccccc5c4n3)c2)cc1

Standard InChI:  InChI=1S/C24H17N3O6S/c1-31-15-9-11-17(12-10-15)34(29,30)33-16-6-4-5-14(13-16)23-26-21-18-7-2-3-8-19(18)32-24(28)20(21)22(25)27-23/h2-13H,1H3,(H2,25,26,27)

Standard InChI Key:  QYKARSUPXHMHIO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5289403

   ---

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: 475.48

Molecular Weight (Monoisotopic): 475.0838

AlogP: 3.76

#Rotatable Bonds: 5

Polar Surface Area: 134.61

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.29

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.74

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