(E)-3-(3,4-dimethoxyphenyl)-1-(4-(4-(quinolin-8-yloxy)butoxy)phenyl)prop-2-en-1-one

ID: ALA4243950

PubChem CID: 129885731

Max Phase: Preclinical

Molecular Formula: C30H29NO5

Molecular Weight: 483.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(OCCCCOc3cccc4cccnc34)cc2)cc1OC

Standard InChI:  InChI=1S/C30H29NO5/c1-33-27-17-11-22(21-29(27)34-2)10-16-26(32)23-12-14-25(15-13-23)35-19-3-4-20-36-28-9-5-7-24-8-6-18-31-30(24)28/h5-18,21H,3-4,19-20H2,1-2H3/b16-10+

Standard InChI Key:  BNBDLNHVZQMWMB-MHWRWJLKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4243950

   ---

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: 483.56

Molecular Weight (Monoisotopic): 483.2046

AlogP: 6.39

#Rotatable Bonds: 12

Polar Surface Area: 66.88

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.87

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.13

Np Likeness Score: -0.47

References

1. de Mello MVP, Abrahim-Vieira BA, Domingos TFS, de Jesus JB, de Sousa ACC, Rodrigues CR, Souza AMT..  (2018)  A comprehensive review of chalcone derivatives as antileishmanial agents.,  150  [PMID:29602038] [10.1016/j.ejmech.2018.03.047]

Source

Source(1):

• Scientific Literature