5-(3-methoxy-4-(2-(3-methoxyphenoxy)ethoxy)benzylidene)-1-(4-methoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA1668299

PubChem CID: 1800503

Max Phase: Preclinical

Molecular Formula: C28H26N2O8

Molecular Weight: 518.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C2=O)cc1

Standard InChI:  InChI=1S/C28H26N2O8/c1-34-20-10-8-19(9-11-20)30-27(32)23(26(31)29-28(30)33)15-18-7-12-24(25(16-18)36-3)38-14-13-37-22-6-4-5-21(17-22)35-2/h4-12,15-17H,13-14H2,1-3H3,(H,29,31,33)/b23-15+

Standard InChI Key:  XYECHHHBJPLCGI-HZHRSRAPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1668299

   5-(3-methoxy-4-(2-(3-methoxyphenoxy)ethoxy)benzylidene)-1-(4-methoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 518.52

Molecular Weight (Monoisotopic): 518.1689

AlogP: 3.84

#Rotatable Bonds: 10

Polar Surface Area: 112.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.56

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.95

References

1. Chu Y, Chen X, Yang Y, Tang Y..  (2011)  Identification of small molecular inhibitors for Ero1p by structure-based virtual screening.,  21  (4): [PMID:21269829] [10.1016/j.bmcl.2010.12.129]

Source

Source(1):

• Scientific Literature