5-(2,6-dichlorophenyl)-6-(3-(4-hydroxy-3-methoxyphenyl)acryloyl)-7-(4-hydroxy-3-methoxystyryl)-1H-pyrano[2,3-d]pyrimidine-2,4(3H,5H)-dione

ID: ALA5277933

Max Phase: Preclinical

Molecular Formula: C32H24Cl2N2O8

Molecular Weight: 635.46

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)Oc3[nH]c(=O)[nH]c(=O)c3C2c2c(Cl)cccc2Cl)ccc1O

Standard InChI:  InChI=1S/C32H24Cl2N2O8/c1-42-24-14-16(6-10-20(24)37)8-12-22(39)27-23(13-9-17-7-11-21(38)25(15-17)43-2)44-31-29(30(40)35-32(41)36-31)28(27)26-18(33)4-3-5-19(26)34/h3-15,28,37-38H,1-2H3,(H2,35,36,40,41)/b12-8+,13-9+

Standard InChI Key:  INAKRSJFESUJLG-QHKWOANTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277933

   ---

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: 635.46

Molecular Weight (Monoisotopic): 634.0910

AlogP: 5.57

#Rotatable Bonds: 8

Polar Surface Area: 150.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.48

CX Basic pKa: ┄

CX LogP: 5.65

CX LogD: 5.62

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: 0.03

References

1. Elattar KM, El-Khateeb AY, Hamed SE..  (2022)  Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs.,  13  (5.0): [PMID:35694689] [10.1039/d2md00076h]

Source

Source(1):

• Scientific Literature