5-(3-ethoxy-4-(2-(naphthalen-1-yloxy)ethoxy)benzylidene)-1-p-tolylpyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA1668298

PubChem CID: 22307158

Max Phase: Preclinical

Molecular Formula: C32H28N2O6

Molecular Weight: 536.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1cccc2ccccc12

Standard InChI:  InChI=1S/C32H28N2O6/c1-3-38-29-20-22(19-26-30(35)33-32(37)34(31(26)36)24-14-11-21(2)12-15-24)13-16-28(29)40-18-17-39-27-10-6-8-23-7-4-5-9-25(23)27/h4-16,19-20H,3,17-18H2,1-2H3,(H,33,35,37)/b26-19+

Standard InChI Key:  YNEOAPBDKOFDGR-LGUFXXKBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1668298

   5-(3-ethoxy-4-(2-(naphthalen-1-yloxy)ethoxy)benzylidene)-1-p-tolylpyrimidine-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: 536.58

Molecular Weight (Monoisotopic): 536.1947

AlogP: 5.67

#Rotatable Bonds: 9

Polar Surface Area: 94.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.56

CX Basic pKa: ┄

CX LogP: 5.85

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -1.06

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