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

ID: ALA5282120

Max Phase: Preclinical

Molecular Formula: C34H27N3O8

Molecular Weight: 605.60

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[nH]c3ccccc23)ccc1O

Standard InChI:  InChI=1S/C34H27N3O8/c1-43-27-15-18(7-11-23(27)38)9-13-25(40)30-26(14-10-19-8-12-24(39)28(16-19)44-2)45-33-31(32(41)36-34(42)37-33)29(30)21-17-35-22-6-4-3-5-20(21)22/h3-17,29,35,38-39H,1-2H3,(H2,36,37,41,42)/b13-9+,14-10+

Standard InChI Key:  NMTFCOUACAQXOK-UTLPMFLDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282120

   ---

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: 605.60

Molecular Weight (Monoisotopic): 605.1798

AlogP: 4.75

#Rotatable Bonds: 8

Polar Surface Area: 166.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.37

CX Basic pKa: ┄

CX LogP: 4.54

CX LogD: 4.50

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: 0.20

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