methyl 5-((3-(4-Amino-5-oxo-5H-chromeno[4,3-d]pyrimidin-2-yl)phenoxy)sulfonyl)thiophene-2-carboxylate

ID: ALA5283808

Max Phase: Preclinical

Molecular Formula: C23H15N3O7S2

Molecular Weight: 509.52

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(S(=O)(=O)Oc2cccc(-c3nc(N)c4c(=O)oc5ccccc5c4n3)c2)s1

Standard InChI:  InChI=1S/C23H15N3O7S2/c1-31-22(27)16-9-10-17(34-16)35(29,30)33-13-6-4-5-12(11-13)21-25-19-14-7-2-3-8-15(14)32-23(28)18(19)20(24)26-21/h2-11H,1H3,(H2,24,25,26)

Standard InChI Key:  FGSGZKOGNLPETF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283808

   ---

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: 509.52

Molecular Weight (Monoisotopic): 509.0351

AlogP: 3.60

#Rotatable Bonds: 5

Polar Surface Area: 151.68

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.29

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: -1.00

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