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

ID: ALA5273293

Max Phase: Preclinical

Molecular Formula: C25H19N3O7S

Molecular Weight: 505.51

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)Oc2cccc(-c3nc(N)c4c(=O)oc5ccccc5c4n3)c2)cc1OC

Standard InChI:  InChI=1S/C25H19N3O7S/c1-32-19-11-10-16(13-20(19)33-2)36(30,31)35-15-7-5-6-14(12-15)24-27-22-17-8-3-4-9-18(17)34-25(29)21(22)23(26)28-24/h3-13H,1-2H3,(H2,26,27,28)

Standard InChI Key:  LYANQEVUYSLCSO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 29 35  1  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5273293

   ---

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: 505.51

Molecular Weight (Monoisotopic): 505.0944

AlogP: 3.77

#Rotatable Bonds: 6

Polar Surface Area: 143.84

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.29

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.75

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