7-((9-(quinolin-8-yloxy)nonyl)oxy)-4H-chromen-4-one

ID: ALA5208034

PubChem CID: 129885653

Max Phase: Preclinical

Molecular Formula: C27H29NO4

Molecular Weight: 431.53

Names and Identifiers

Canonical SMILES:  O=c1ccoc2cc(OCCCCCCCCCOc3cccc4cccnc34)ccc12

Standard InChI:  InChI=1S/C27H29NO4/c29-24-15-19-32-26-20-22(13-14-23(24)26)30-17-6-4-2-1-3-5-7-18-31-25-12-8-10-21-11-9-16-28-27(21)25/h8-16,19-20H,1-7,17-18H2

Standard InChI Key:  OCDKUOYCIZXTFB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208034

   ---

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: 431.53

Molecular Weight (Monoisotopic): 431.2097

AlogP: 6.53

#Rotatable Bonds: 12

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: 6.11

CX LogD: 6.11

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: -0.29

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