3-(furan-2-yl)-1-(4-((5-(quinolin-8-yloxy)pentyl)oxy)phenyl)prop-2-en-1-one

ID: ALA5190983

PubChem CID: 132280742

Max Phase: Preclinical

Molecular Formula: C27H25NO4

Molecular Weight: 427.50

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccco1)c1ccc(OCCCCCOc2cccc3cccnc23)cc1

Standard InChI:  InChI=1S/C27H25NO4/c29-25(16-15-23-9-6-20-31-23)21-11-13-24(14-12-21)30-18-2-1-3-19-32-26-10-4-7-22-8-5-17-28-27(22)26/h4-17,20H,1-3,18-19H2/b16-15+

Standard InChI Key:  ZGIMXCDPPOICNU-FOCLMDBBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5190983

   ---

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: 427.50

Molecular Weight (Monoisotopic): 427.1784

AlogP: 6.35

#Rotatable Bonds: 11

Polar Surface Area: 61.56

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.87

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.16

Np Likeness Score: -0.77

References

1. Gupta O, Pradhan T, Bhatia R, Monga V..  (2021)  Recent advancements in anti-leishmanial research: Synthetic strategies and structural activity relationships.,  223  [PMID:34171661] [10.1016/j.ejmech.2021.113606]

Source

Source(1):

• Scientific Literature