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

ID: ALA5280294

Max Phase: Preclinical

Molecular Formula: C25H20N4O5S

Molecular Weight: 488.53

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(S(=O)(=O)Oc2cccc(-c3nc(N)c4c(=O)oc5ccccc5c4n3)c2)cc1

Standard InChI:  InChI=1S/C25H20N4O5S/c1-29(2)16-10-12-18(13-11-16)35(31,32)34-17-7-5-6-15(14-17)24-27-22-19-8-3-4-9-20(19)33-25(30)21(22)23(26)28-24/h3-14H,1-2H3,(H2,26,27,28)

Standard InChI Key:  QBKBRUBDQMSMFO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280294

   ---

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: 488.53

Molecular Weight (Monoisotopic): 488.1154

AlogP: 3.82

#Rotatable Bonds: 5

Polar Surface Area: 128.62

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: 5.31

CX LogD: 5.31

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -0.94

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